24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-161.50968919 magmom=26.8562563 free_energy=-161.52358633 stress="-0.03958587626146442 1.813620272744402e-06 0.004427081139442876 1.813620272744402e-06 -0.05498591971465123 -4.385034651480542e-07 0.004427081139442876 -4.385034651480542e-07 -0.03728744442680112" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.43935000       0.00000000       7.51356000       0.17336289       0.00001369       0.09480281
Cr       7.24720000       0.00000000       1.34186000      -0.17330332      -0.00001012      -0.09461653
Cr       3.49305000       1.48030000       7.51356000       0.17379897      -0.00000100       0.09507238
Cr       2.31480000       1.48030000       1.34186000      -0.17370813       0.00000632      -0.09488006
Cr       4.93240000       1.48030000       0.00000000      -0.00000705      -0.00000317       0.00012051
Cr       0.00000000       0.00000000       0.00000000       0.00000988      -0.00000093       0.00012383
Cr      -2.02847000       1.48030000       4.42771000      -0.00002998      -0.00000423      -0.00005742
Cr       2.90393000       0.00000000       4.42771000      -0.00003138      -0.00000249      -0.00006125
O       -2.64516000       1.48030000       8.33039000       0.37336783      -0.00008625      -0.30363698
O        8.45302000       1.48030000       0.52504000      -0.37339285       0.00009638       0.30361558
O        2.28724000       0.00000000       8.33039000       0.37289427       0.00001432      -0.30330228
O        3.52062000       0.00000000       0.52504000      -0.37300614      -0.00000517       0.30326360
O       -0.15202000       1.48030000       7.15359000      -0.11166038      -0.00004117      -0.53509845
O        5.95987000       1.48030000       1.70184000       0.11163890       0.00003138       0.53497709
O        4.78038000       0.00000000       7.15359000      -0.11154847       0.00001710      -0.53484073
O        1.02747000       0.00000000       1.70184000       0.11162933      -0.00002572       0.53466938
O       -2.24813000       0.00000000       5.75018000      -0.39508911      -0.00000230       0.22134108
O        8.05598000       0.00000000       3.10524000       0.39508555       0.00001058      -0.22132104
O        2.68427000       1.48030000       5.75018000      -0.39498581       0.00001855       0.22106964
O        3.12358000       1.48030000       3.10524000       0.39497423      -0.00002498      -0.22114779
Zn       5.60620000       0.00000000       5.37081000       0.10789030       0.00000160       0.22772776
Zn       0.20165000       0.00000000       3.48461000      -0.10790103      -0.00000080      -0.22776995
Zn       0.67380000       1.48030000       5.37081000       0.10762655      -0.00000250       0.22772351
Zn       5.13405000       1.48030000       3.48461000      -0.10761505       0.00000092      -0.22777469
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.42821647 magmom=26.8554859 free_energy=-159.43802171 stress="-0.05343371769914669 -0.0031420274173557584 0.010720881909650693 -0.0031420274173557584 -0.07626778327909053 -0.016440001082307643 0.010720881909650693 -0.016440001082307643 -0.04242252325842952" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.43596000       2.94148000       7.50125000      -0.01389845      -0.99467987       0.87778130
Cr       7.32666000       0.07984000       1.36018000      -1.36824746      -1.07348781      -0.12155352
Cr       3.52782000       1.43413000       7.51227000      -0.08899860       1.59142473       0.24832342
Cr       2.19636000       1.48649000       1.29789000       1.65901385      -0.45812236       0.82136163
Cr       4.98639000       1.48425000       0.01453000      -0.77245098      -0.00265766      -0.35895603
Cr      -0.02936000       0.01240000       0.06558000       0.12625814      -0.56956464      -1.35604325
Cr       7.78428000       1.52236000       4.42242000       0.66377367      -1.84103223      -0.60185937
Cr       2.82578000       2.94838000       4.47217000       0.53304146       0.87806060       0.30762290
O       -2.80539000       1.45056000       8.21631000       1.44478307       0.24244103       0.83203584
O        8.51009000       1.40886000       0.63598000      -0.10074603       1.64094968      -0.72076696
O        2.20076000       0.11514000       8.24218000       1.60371510      -1.00751409       0.36944673
O        3.66504000       2.85974000       0.54056000      -1.89339879       0.79288709       0.36199137
O       -0.23075000       1.40044000       7.13539000       1.10771997       0.80175859      -0.28275020
O        6.09592000       1.55371000       1.72100000      -0.96318915      -0.09616186       0.29142779
O        4.86481000       0.11282000       7.19570000      -0.48909934      -1.26984015      -1.12781802
O        0.93911000       2.91036000       1.70858000       0.38225487       0.21764308       0.60944296
O       -2.14930000       2.77017000       5.77529000      -1.20251332       2.59515498       0.18052812
O        8.01385000       0.09463000       3.12402000       0.56168278      -0.66649953      -0.10741746
O        2.63178000       1.50454000       5.81859000       0.76703527      -0.34098316       0.16187652
O        2.97758000       1.51201000       3.21358000       0.78867147      -0.64271231      -1.90192128
Zn       5.71388000       2.83125000       5.34929000      -0.67512185       0.52992999       0.65811161
Zn       0.12828000       0.10887000       3.46017000       0.19980319      -0.31437979       0.48987712
Zn       0.79113000       1.44701000       5.35387000      -1.87832569       0.17944768       0.37281028
Zn       5.09971000       1.49813000       3.43626000      -0.39176320      -0.19206199      -0.00355152
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.5229412 magmom=26.8723779 free_energy=-159.53313848 stress="-0.0617572414710397 -0.005388658065481616 -0.0023650112233618735 -0.005388658065481616 -0.06777441906235061 0.001908985969644727 -0.0023650112233618735 0.001908985969644727 -0.045816037818194585" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.40977000       2.85266000       7.52139000       0.14558228       1.07163034       0.62612072
Cr       7.34488000       0.13163000       1.38864000      -1.40424356      -0.14519586      -1.35861378
Cr       3.59895000       1.47537000       7.51410000      -0.09890919       0.26052913       1.23328617
Cr       2.13774000       1.46352000       1.31680000       2.05066346      -0.41144146      -0.17868574
Cr       5.00600000       1.49243000       0.00963000      -0.81441008       0.01583654      -0.08864085
Cr       9.79868000       0.00330000       0.04855000       1.93946763       0.83212614      -1.52340810
Cr       7.76479000       1.47902000       4.39574000       0.55268788       1.29296471       0.98344595
Cr       2.76506000       0.01834000       4.53026000       1.42943023      -0.79614144      -1.89364928
O       -2.73326000       1.43564000       8.32251000       0.45609071      -0.09315919      -0.46012628
O        8.58716000       1.61573000       0.59531000      -1.66224976      -1.31844655       0.46293257
O        2.36317000       0.07386000       8.27675000       0.92277868      -0.06325546       0.36840141
O        3.48445000       2.86095000       0.59552000      -0.82587716       0.16254830      -0.33672980
O       -0.13203000       1.43517000       7.16057000       0.11620780      -0.59072924      -0.66445495
O        6.06693000       1.62567000       1.69201000      -0.25223632      -0.29335212       0.72948876
O        4.83429000       2.93627000       7.12209000       0.44952047       0.31369838      -0.42246442
O        0.94912000       2.92971000       1.71440000      -0.95828147       0.26855170       0.83181038
O       -2.19065000       0.09454000       5.74881000       0.00210905      -1.16380817       0.32030544
O        7.98626000       0.04396000       3.15903000       0.53954193      -0.51418013      -0.74851842
O        2.80669000       1.47180000       5.85616000      -1.16412564       0.27559202      -1.43338595
O        2.88168000       1.43434000       3.05659000       1.43334406       0.41547699       1.92839080
Zn       5.81408000       2.67682000       5.34005000      -2.01076739       0.88031780       0.48856258
Zn       0.04025000       0.24584000       3.47788000       1.18828965      -0.79165221      -0.11371761
Zn       0.83865000       1.41385000       5.33884000      -1.52581716       0.60262850       1.18162360
Zn       5.02561000       1.50981000       3.38685000      -0.50879610      -0.21053872       0.06802681
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-156.61184756 magmom=27.3915091 free_energy=-156.61844176 stress="-0.09381933929665291 -0.000887582593291078 -0.02079357752915227 -0.000887582593291078 -0.08125338111287463 0.019810813419653666 -0.02079357752915227 0.019810813419653666 -0.10967228985170323" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.34600000       2.76684000       7.58120000      -0.45452184       1.93793528      -1.10399054
Cr       7.27336000       0.19135000       1.37297000      -0.29547020      -0.49362107       0.02526982
Cr       3.70452000       1.54871000       7.55776000      -1.48678279      -2.35574349      -1.11994098
Cr       2.16209000       1.40138000       1.39561000      -1.12888702       1.15115364       0.57313259
Cr       0.93169000       1.51425000       8.84910000       0.48983323       0.06119408       0.77383049
Cr       5.80522000       0.02916000       8.76842000       1.18914831       0.32647178       0.85131564
Cr       7.79403000       1.47134000       4.37279000       0.25786674       0.50945325       0.16469029
Cr       2.77347000       0.02333000       4.49570000       0.66398604      -1.75755422      -1.28088626
O       -2.54111000       1.41046000       8.42971000      -1.28473150      -0.46199607      -2.03957223
O        8.45317000       1.74064000       0.54873000       0.78223196      -1.53798211       1.04467710
O        2.69991000       2.94136000       8.44160000      -2.95850391       1.50775381      -2.61747645
O        3.12598000       2.92137000       0.58949000       3.69864819      -0.66470290       0.82568084
O        0.06934000       1.40479000       7.19192000      -1.51045981      -0.62908867      -1.44814942
O        5.90537000       1.66749000       1.67479000       0.70087915      -0.12645881       1.16559239
O        4.90117000       2.80314000       6.96515000       1.00598363       2.15414392       0.41361207
O        0.83068000       0.04967000       1.79593000       0.04885342      -0.68685568       0.18792504
O       -2.23080000       0.34042000       5.82897000      -0.13223178      -2.66600183       1.07968207
O        7.94265000       2.84751000       3.10895000       0.67681359       1.86402217       0.03119146
O        3.00217000       1.47523000       5.65969000      -0.96230397       0.40973224       2.53409096
O        2.96977000       1.37762000       3.14920000      -0.03732044       1.12286358      -0.54688718
Zn       5.86106000       2.46467000       5.34169000      -1.43414326       0.95209916       0.24500838
Zn      -0.03982000       0.43113000       3.52126000       1.32892545      -1.44258070      -1.33086653
Zn       0.81182000       1.39814000       5.36776000      -0.37266278       0.82945662       1.24455832
Zn       4.86683000       1.51341000       3.32601000       1.21484960      -0.00369398       0.32751214
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-156.78442597 magmom=27.1902768 free_energy=-156.79458868 stress="-0.08262044285348744 -0.00554930002383917 -0.025644779930370086 -0.00554930002383917 -0.0487491231903014 -0.0018960914050057272 -0.025644779930370086 -0.0018960914050057272 -0.07396514186483878" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.28877000       2.78246000       7.58755000      -0.12811095       0.38928942       0.84988320
Cr       7.16061000       0.22013000       1.34878000       1.08682701      -1.34446629      -0.96335650
Cr       3.74334000       1.52181000       7.53749000       0.14617056       0.67898473      -0.43661179
Cr       2.14394000       1.38517000       1.50506000      -1.20724363       0.90171973      -2.67467481
Cr       0.93516000       1.54494000       8.85488000      -0.08798484      -0.15555341      -0.03226704
Cr      -3.90354000       0.07258000       8.66925000      -1.43250408      -1.47224570       3.28588220
Cr       7.84879000       1.49721000       4.35371000      -0.67872430       0.63648425       2.77908414
Cr       2.84120000       2.91438000       4.41376000      -0.10288079       1.61534548       2.66072169
O       -2.62100000       1.37373000       8.27305000       1.69515765       1.25697049       0.70005182
O        8.45722000       1.55985000       0.60935000       0.25987987       0.60373059      -0.50856111
O        2.57411000       0.10780000       8.22875000      -0.98396249      -0.14654655       0.30262065
O        3.31663000       2.88651000       0.72219000       0.70242151      -0.38919510       0.20016435
O        0.02742000       1.26914000       7.17842000      -0.91002115       0.39121337       0.01565570
O        5.85589000       1.66457000       1.71956000       0.74537792       0.16842264       0.28828531
O        5.12192000       0.08298000       7.02323000      -2.12309438      -0.28589810      -0.96964900
O        0.72370000       0.02806000       1.79325000       1.63913182      -0.49362459      -0.01438076
O       -2.20885000       0.10096000       6.03254000      -0.57860070      -0.50014761      -4.17760685
O        7.90357000       0.03642000       3.10121000       0.20410956       0.02916854       0.03716749
O        3.06063000       1.51378000       5.74261000      -1.32169839      -0.76709574      -0.34181728
O        2.90666000       1.48350000       3.19595000      -0.54980792      -0.96449023      -1.05703872
Zn       5.83167000       2.26996000       5.33759000      -1.19832140       1.05406576       0.88412253
Zn      -0.05425000       0.56987000       3.51831000       1.82006265      -1.64224070      -1.50121854
Zn       0.76206000       1.42631000       5.44924000       0.55718548       0.50861862       0.16260951
Zn       4.76644000       1.51368000       3.29168000       2.44663096      -0.07250958       0.51093381
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-156.3801919 magmom=26.8468585 free_energy=-156.39495144 stress="-0.07018225440953832 0.0010909385752534881 -0.00014071549108451452 0.0010909385752534881 -0.08785423311801706 -0.02798703767603997 -0.00014071549108451452 -0.02798703767603997 -0.056857992725242494" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.27702000       2.82241000       7.58518000      -1.58218197      -0.27137816      -0.09679507
Cr       7.12294000       0.18268000       1.30493000       2.21660751      -0.45866401      -0.33608717
Cr       3.76146000       1.52603000       7.48678000      -2.59408005       1.61261304       0.73742124
Cr       2.07273000       1.42533000       1.46053000       3.04326265       0.17052104      -1.92586371
Cr       4.99314000       1.55940000       0.00667000      -0.17416324      -0.38329143      -0.10361113
Cr      -3.83939000       0.04764000       8.73083000      -2.88927895      -0.27582162       0.97058449
Cr      -2.00045000       1.53772000       4.45598000       0.33904836      -2.19030879      -2.38630584
Cr       2.90343000       2.91042000       4.46386000      -0.51796952       0.79605294       0.59310457
O       -2.56376000       1.50011000       8.27178000       0.77112354      -0.72927205       0.33998095
O        8.54652000       1.44900000       0.56126000      -0.48950009       0.86680178      -0.50063706
O        2.25708000       0.23695000       8.05716000       1.63173281      -0.75257574       1.34996935
O        3.64714000       2.77309000       0.85234000      -2.07848958       0.65540815      -0.75763948
O       -0.13530000       1.27983000       7.25221000       1.14795399       1.42188089      -1.30391715
O        5.95096000       1.66367000       1.68809000      -0.34255367      -0.31545711       0.78240282
O        5.02684000       0.23881000       7.08338000       0.87386062      -2.10316878      -1.59113338
O        0.89390000       2.89244000       1.71454000      -0.92007158       0.37544871       0.92229151
O       -2.14954000       2.77792000       5.69527000      -0.14838434       3.51140349       3.69432597
O        7.85165000       0.17586000       3.12719000       0.68086750      -1.27228056      -0.78776844
O        2.90528000       1.44668000       5.75687000      -0.61212393       0.14687343      -0.04712824
O        2.68003000       1.47403000       3.19071000       1.23075528      -0.68950815       0.75213801
Zn       5.75269000       2.15027000       5.35397000      -1.29195138       1.25507274       0.92010309
Zn       0.01256000       0.61401000       3.45211000       0.66520758      -1.33395234      -0.65398850
Zn       0.74784000       1.47829000       5.52267000       0.40837087       0.14853672      -0.15158013
Zn       4.79264000       1.50863000       3.29507000       0.63195760      -0.18493418      -0.41986670
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.04732451 magmom=27.3407708 free_energy=-158.06231698 stress="-0.06098751168345597 0.004292964895821304 -0.0007716588133602106 0.004292964895821304 -0.06849923712855117 -0.004054450624024485 -0.0007716588133602106 -0.004054450624024485 -0.06896647923549579" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.34134000       2.86586000       7.56030000       0.22310057       1.97027932       0.55148326
Cr       7.20756000       0.12814000       1.27171000       0.76357911      -0.17386073      -0.44047839
Cr       3.66801000       1.58721000       7.45636000      -1.31735298      -0.70259091       0.12054352
Cr       2.16150000       1.46366000       1.34266000       2.80390177      -0.66325929       2.12683805
Cr       4.97851000       1.54945000       0.01244000      -0.00298404      -0.16846052       0.17072449
Cr      -3.94614000       0.00317000       8.83649000      -1.28099078       0.22289316      -1.55399929
Cr      -1.98386000       1.49714000       4.46162000      -0.14373449       0.80780124      -0.36266176
Cr       2.92813000       2.93877000       4.54218000      -0.33586240      -1.14777923      -0.61356631
O       -2.49413000       1.51239000       8.37425000      -0.68918881      -0.85032695      -1.04599138
O        8.58691000       1.49239000       0.39739000      -1.04588803       0.26270065       1.04337736
O        2.21310000       0.20363000       8.20696000       1.87888037      -0.86964432       0.19021136
O        3.63945000       2.78357000       0.77581000      -1.70717788       1.18749766      -0.35234339
O       -0.10441000       1.49172000       7.22726000      -0.09501239      -1.02674806      -0.46978881
O        6.00276000       1.60608000       1.65894000      -0.42648336      -0.21408071       1.00153762
O        4.99110000       0.06430000       6.98189000      -0.16570361       0.38976731       0.51579980
O        0.93383000       2.90416000       1.71543000      -0.27114027       0.45935421       0.60728704
O       -2.06465000       0.05427000       5.81404000      -0.90345638      -0.75061668      -0.56526707
O        7.88929000       0.06675000       3.05855000       1.14201126      -0.17405459       0.76076884
O        2.71312000       1.44175000       5.77160000       0.21270728       0.54121477       1.39194049
O        2.68109000       1.38109000       3.28704000       0.98736953       1.12865512      -1.96774033
Zn       5.63290000       2.11241000       5.40058000       0.08559436       0.80812886       0.20668482
Zn       0.10456000       0.58323000       3.37566000       0.23533227      -0.83971223       0.44196205
Zn       0.75665000       1.53180000       5.55700000      -0.33856938       0.02799507      -1.26962171
Zn       4.84414000       1.49317000       3.29481000       0.39106827      -0.22515315      -0.48770024
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.28532674 magmom=27.2456519 free_energy=-158.29481749 stress="-0.06866245190562702 0.0022578461469458487 -0.009844577891870834 0.0022578461469458487 -0.05310636862090455 0.008166726489534355 -0.009844577891870834 0.008166726489534355 -0.10397921189039484" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.39202000       0.03731000       7.55248000       0.02515219       0.06833555       0.64886370
Cr       7.32918000       0.06780000       1.26378000      -0.43694645      -0.31350613       2.15529728
Cr       3.52162000       1.60750000       7.44808000       1.33939253      -1.32609326       2.97656940
Cr       2.37518000       1.46372000       1.33848000      -3.19438956       0.41441766      -0.32420920
Cr       4.96564000       1.53128000       0.02754000       0.45233273      -0.09225080       0.41241678
Cr       9.81318000       2.93851000       0.00732000       2.44430711       0.79972104      -0.91809125
Cr      -1.97171000       1.46323000       4.41868000      -0.15126578       1.36410258       0.26429796
Cr       2.91791000       2.92576000       4.56426000      -0.25706664       0.79047497      -1.03884288
O       -2.62892000       1.39739000       8.37343000       0.08645813       0.86760479      -0.32985246
O        8.53324000       1.56191000       0.37395000      -1.03509188      -0.96906956       1.41487302
O        2.42704000       0.04171000       8.40682000      -0.50686897       0.27770240      -2.16670304
O        3.42814000       0.01815000       0.59542000       1.15876212      -0.26734302       0.31423256
O       -0.09147000       1.54621000       7.23544000      -0.53234073      -0.30515715      -0.67684091
O        5.99905000       1.51423000       1.69784000       0.30969523       0.18739049       0.49908606
O        4.91940000       2.89835000       7.06880000      -0.81596079       1.06037324      -0.42722763
O        0.92151000       0.04235000       1.68836000       1.22426456      -0.38643643       0.12571723
O       -2.10797000       0.27395000       5.87416000      -1.41273110      -2.25641990      -1.20247284
O        8.06195000       2.89679000       3.11047000       0.39841769       0.87263398      -0.75827866
O        2.64133000       1.51521000       5.89300000      -0.63062397      -0.61483911      -1.93940479
O        2.84066000       1.45011000       3.16909000       1.43892851       0.00030184       0.90785574
Zn       5.53177000       2.11588000       5.43834000       0.79831816       0.64429165      -0.20242651
Zn       0.19507000       0.51430000       3.34824000       0.01687696      -0.55092196       1.10944371
Zn       0.74530000       1.58501000       5.50973000      -1.27421101      -0.03895281      -1.04633920
Zn       4.90468000       1.46632000       3.28463000       0.55459096      -0.22636004       0.20203592
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.3894536 magmom=27.3935817 free_energy=-159.39828731 stress="-0.07975034255349435 0.008745250821974795 0.02182775024674733 0.008745250821974795 -0.07637309644981684 -0.004907313661882139 0.02182775024674733 -0.004907313661882139 -0.05605493468950761" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.44417000       0.16625000       7.54615000      -0.94690663      -1.64719456      -1.35741801
Cr       7.40210000       2.95888000       1.36762000      -2.38088662      -0.19772664       0.49768766
Cr       3.44691000       1.53904000       7.54978000       0.67639910      -1.42647019      -0.71793801
Cr       2.40996000       1.49163000       1.35061000      -1.89515149       1.09994510      -0.54659680
Cr       4.97896000       1.51196000       0.05850000       0.27013268       0.22421340      -0.63249260
Cr       5.73186000       2.95375000       8.84113000       1.65581957       0.00548189       0.23329533
Cr      -1.96752000       1.49592000       4.39910000      -0.33711382       0.28540603       0.49502404
Cr       2.88270000       2.94977000       4.51399000       0.07244189       0.88191403      -0.65905161
O       -2.77779000       1.44908000       8.31915000       1.19286564       0.91610383      -0.22539683
O        8.41645000       1.47123000       0.56467000       1.07554275       0.14816367      -0.27463982
O        2.42625000       2.91988000       8.33954000      -1.17738759       0.65618816       0.36109032
O        3.50249000       0.14106000       0.47390000       0.12318492      -0.74381244       1.40342454
O       -0.16000000       1.55111000       7.24928000       0.25072140       0.97447567      -1.58062791
O        6.05002000       1.45621000       1.71165000       0.38872675       0.04240047       0.74466515
O        4.72790000       0.00856000       7.16611000       0.20898242      -0.13280553      -1.32010257
O        1.10301000       0.05922000       1.62453000      -0.25442550      -0.22697300       1.31145901
O       -2.31700000       0.07557000       5.69160000      -0.25885312      -0.73115551       1.07174718
O        8.21474000       2.94523000       3.11326000       0.08020870       0.46609265      -0.68419771
O        2.62078000       1.48966000       5.74524000       0.09347388      -0.11393997       1.71986012
O        3.14521000       1.52724000       3.18693000      -1.11580275      -0.63949005      -1.37196120
Zn       5.48396000       2.15186000       5.45457000       0.82011075       1.08632579       0.68803485
Zn       0.27824000       0.42407000       3.38685000       0.28328037      -0.80561322       0.05798625
Zn       0.67331000       1.63501000       5.39752000      -0.69917088       0.09178848       0.37512011
Zn       4.98801000       1.42896000       3.29571000       1.87380756      -0.21331805       0.41102851
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.18844084 magmom=27.1945171 free_energy=-159.20052825 stress="-0.06355976103255845 0.0053016419786219866 0.02673447810554895 0.0053016419786219866 -0.06811459045976363 -0.024438947748749978 0.02673447810554895 -0.024438947748749978 -0.03746342499369967" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.53222000       0.20698000       7.45433000       0.78580130      -0.97088555      -0.29217976
Cr       7.36122000       2.88637000       1.49798000       0.10339827       0.32077570      -2.19425410
Cr       3.40895000       1.41226000       7.61206000      -0.28038645       1.21633897      -0.85738922
Cr       2.34269000       1.57249000       1.34290000       1.57752144      -0.64723144      -1.04176884
Cr       5.00015000       1.50750000       0.05233000      -1.38280346       0.36160352      -0.81025335
Cr       5.80213000       0.02013000       8.83044000      -0.42121130       0.41978114       0.45774006
Cr      -1.98106000       1.52924000       4.40168000       0.06130902      -1.60265062      -0.83859267
Cr       2.85745000       0.04709000       4.42924000       0.54066662      -0.68904623       0.24139284
O       -2.76440000       1.64266000       8.26278000       1.63189868      -0.38186627      -0.11280599
O        8.52102000       1.37810000       0.66211000      -0.80751742       0.22572666      -0.39692042
O        2.14365000       2.95374000       8.32538000       1.59358282      -0.30926358       0.13057034
O        3.69747000       0.09908000       0.55030000      -1.61483766      -0.09044530       0.28427627
O       -0.19492000       1.68842000       7.12209000      -0.11552094      -0.07026356      -0.09761642
O        6.12712000       1.41453000       1.71523000      -0.94541076      -0.22175666       0.55826583
O        4.62195000       0.02422000       7.14519000       1.05810360      -1.35772262      -0.13174982
O        1.20051000       0.04986000       1.70280000      -1.54521428       0.87350166       0.15941388
O       -2.47862000       2.76661000       5.67896000       0.19877035       2.58179244       1.68909879
O        8.28789000       0.11332000       3.08504000       0.14455898      -0.68739469       0.92131703
O        2.66552000       1.46323000       5.77535000      -0.61782087       0.65913986       0.15456635
O        3.17690000       1.51005000       3.06439000       0.09988858       0.11382894       0.26604290
Zn       5.47002000       2.24053000       5.48163000      -0.17459409       0.90381064       0.28728157
Zn       0.37237000       0.30051000       3.44110000      -0.32113258      -0.49967679      -0.40301758
Zn       0.56609000       1.68919000       5.29557000       0.78182467       0.07709245       1.45215256
Zn       5.14664000       1.37860000       3.34460000      -0.35087454      -0.22518868       0.57442975
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.99330643 magmom=26.9124503 free_energy=-159.00452577 stress="-0.055072776224847034 -0.006268169338899394 0.010181149917076608 -0.006268169338899394 -0.055728389873406906 -0.007834104996322264 0.010181149917076608 -0.007834104996322264 -0.053600270285506846" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.55773000       0.18830000       7.34251000       2.07031153       1.09598814       2.70363962
Cr       7.31548000       2.83604000       1.52350000       1.17274538       0.55194152      -1.76574405
Cr       3.37015000       1.34297000       7.59922000       1.23428231       0.75055952      -0.69563815
Cr       2.35190000       1.62549000       1.29545000      -0.09313717      -0.50056363      -0.13236396
Cr       0.88146000       1.51991000       8.85344000      -1.45654630      -0.03001859       0.18374314
Cr      -4.01135000       0.06021000       8.84297000      -0.67305546      -0.35779104      -0.16357296
Cr      -2.00531000       1.50468000       4.39213000      -0.68255404       0.24714740       1.79911773
Cr       2.87071000       0.07177000       4.36873000       0.53967085      -0.53153900       1.03479350
O       -2.55542000       1.74178000       8.25129000      -0.48784391      -0.82086617       0.29469972
O        8.56386000       1.37110000       0.60947000      -1.79101886       0.18049233       0.44889091
O        2.11056000       0.01689000       8.37365000       1.28505676      -0.97647564      -0.21081351
O        3.64592000       0.03678000       0.64806000      -0.33612806       1.11473556      -0.73149483
O       -0.25869000       1.77820000       7.05736000       0.74952454      -1.24808022      -0.10137965
O        6.05645000       1.35562000       1.70905000      -0.60146787      -0.01287155       0.28607780
O        4.69585000       2.79321000       7.23449000      -0.39294554       0.19878971      -0.57174499
O        1.05413000       0.15153000       1.66213000       0.77534554       0.01483064       0.42952466
O       -2.48295000       2.91583000       5.82215000      -0.63518131       0.36123483      -2.73104853
O        8.26889000       0.07351000       3.20859000      -0.05588353      -0.81892079      -1.16451556
O        2.64555000       1.53649000       5.78175000      -0.50885250      -0.07779295      -0.49041121
O        3.09858000       1.50383000       3.03570000       0.85262121       0.45981004       0.68958380
Zn       5.44981000       2.37714000       5.50278000      -0.04135111       0.79857511      -0.01540258
Zn       0.45177000       0.15919000       3.48927000      -0.92828986       0.43778326      -1.41356448
Zn       0.49074000       1.74314000       5.26325000       1.40814645      -0.60180932       1.91988195
Zn       5.29948000       1.31353000       3.43871000      -1.40344906      -0.23515913       0.39774165
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.38009716 magmom=26.7228476 free_energy=-158.39223702 stress="-0.05704469833317394 -0.025460437751008782 0.012459741323670176 -0.025460437751008782 -0.07722580125917664 0.02534146470051899 0.012459741323670176 0.02534146470051899 -0.06704735842192112" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.46487000       0.20446000       7.33067000      -0.74727821      -0.53755276       1.64158215
Cr       7.30349000       2.81572000       1.45000000      -1.57646489       0.35738717      -1.39959661
Cr       3.38659000       1.31042000       7.52404000       0.13223655       0.02721259       0.68864808
Cr       2.37480000       1.65341000       1.25504000      -0.72744778       0.09778066       1.80127505
Cr       0.73594000       1.53218000       8.80074000       2.66411759      -0.01936384       0.99066983
Cr      -4.01376000       0.08552000       8.85423000      -1.03946988      -0.30955546      -0.58082278
Cr       7.80644000       1.48451000       4.45277000       0.95504333       1.95177181      -2.17383028
Cr       2.92173000       0.07251000       4.36843000       0.03791199       0.57744407       1.18714663
O       -2.46930000       1.69587000       8.29427000      -1.01500189       0.14859439      -1.07029650
O        8.35459000       1.37138000       0.57503000       0.48196414      -0.88205148       0.30014636
O        2.31609000       2.85593000       8.40025000      -0.84372486      -0.87180237      -0.70461753
O        3.51617000       0.14513000       0.58499000      -0.05258359       0.55223085      -0.80194036
O       -0.23089000       1.65324000       7.07719000       0.50007388       0.50673262      -0.79747401
O        5.89923000       1.30932000       1.67498000       0.59202300       0.22457663       1.29717557
O        4.73993000       2.64568000       7.31359000      -0.11136303       1.26519325      -2.20894111
O        1.01398000       0.27248000       1.58495000       1.26339057      -0.53307344       2.46502080
O       -2.45293000       0.22597000       5.63551000      -0.29719778      -3.52307485       3.43163634
O        8.14566000       2.85796000       3.19764000       0.57170819       1.40684437      -0.89850657
O        2.57076000       1.58573000       5.67040000       0.01964543      -0.61181846       1.20947521
O        3.12588000       1.57319000       3.16681000       0.42923984      -0.33972924      -2.05629070
Zn       5.41692000       2.58393000       5.51028000       0.14782882       0.53159319       0.14321238
Zn       0.49663000       0.02279000       3.48030000      -1.38799311       0.99986294      -1.92095822
Zn       0.47207000       1.76831000       5.32159000       1.49459330      -1.03399036       0.75838615
Zn       5.40658000       1.22117000       3.57994000      -1.49125162       0.01478774      -1.30109991
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.86419282 magmom=27.2053339 free_energy=-158.87815897 stress="-0.07194105014617375 -0.014023808291985284 0.008367074919184841 -0.014023808291985284 -0.05977491148396616 0.015452648028054412 0.008367074919184841 0.015452648028054412 -0.07470642168666453" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.39054000       0.19458000       7.40930000      -2.19914991      -1.14060137       0.77266402
Cr       7.19014000       2.80961000       1.30902000      -1.39900341      -1.08736681       0.59472592
Cr       3.41949000       1.28102000       7.45527000       0.30632011      -0.67599734       1.15105594
Cr       2.36779000       1.69445000       1.31484000      -0.30465353       0.67032498      -0.64224312
Cr       0.73074000       1.55396000       8.81658000       3.22423467       0.25573216       1.69920212
Cr       5.79339000       0.09135000       8.85040000       0.41189490      -0.39987870       0.26174828
Cr       7.78937000       1.53953000       4.43880000       0.77178485      -0.94924404      -0.29951026
Cr       2.98138000       0.09291000       4.42426000      -0.37246649      -0.17960211      -0.89331889
O       -2.65003000       1.66848000       8.23338000       0.88893288       0.51269718       0.24460291
O        8.26463000       1.21936000       0.56001000       1.07282929       0.87880131      -0.66418396
O        2.34113000       2.60090000       8.30109000      -0.70323824       1.79760327      -0.40486946
O        3.41707000       0.30317000       0.34923000      -0.47833101      -1.50429490       1.85746260
O       -0.09573000       1.58284000       7.11783000      -1.09782736       1.09233423      -0.90992139
O        5.84165000       1.30763000       1.74018000       0.53150071      -0.11632653       0.31557750
O        4.74594000       2.73695000       7.18247000      -0.97882919      -0.04058781       0.63809162
O        1.14436000       0.27833000       1.72914000      -0.43769322      -0.50953757      -0.84695361
O       -2.38568000       0.02316000       5.80249000       0.03048590       0.34088068      -1.18642994
O        8.05650000       2.89410000       3.03699000       0.61603418       0.81519937       1.04357160
O        2.55090000       1.52503000       5.72103000       0.19545987       0.14345088       0.06032220
O        3.21581000       1.60830000       3.05563000       0.33917833      -0.25252858       0.61773533
Zn       5.38784000       2.84475000       5.50127000       1.64597320      -0.75730991      -0.00284922
Zn       0.47645000       2.88246000       3.39225000      -1.81468225       0.37752314       0.82152635
Zn       0.52465000       1.73950000       5.41292000       1.24433556      -0.38662259      -1.22023694
Zn       5.45003000       1.12019000       3.68424000      -1.49308985       1.11535107      -3.00776960
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.16170092 magmom=27.0527505 free_energy=-158.17703413 stress="-0.07574133172621564 0.016836408863918434 0.00917608261107888 0.016836408863918434 -0.07665231909243449 -0.004413499890211356 0.00917608261107888 -0.004413499890211356 -0.06911089141639783" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.43694000       0.12258000       7.49731000      -0.89532530       0.73576334       0.11856032
Cr       7.02786000       2.77010000       1.22993000       3.64087757       0.34218879       0.98228806
Cr       3.45212000       1.24252000       7.44350000      -1.15156286       1.35972581       1.66554245
Cr       2.35040000       1.75514000       1.36365000       0.67629270      -1.59871978      -1.15002837
Cr       4.92262000       1.57235000       0.05637000      -2.52501605      -1.51702189      -0.60011716
Cr       5.77134000       0.07292000       8.85212000       0.65527009      -0.65084180       0.18304054
Cr       7.82452000       1.57631000       4.37795000       0.69096598      -1.57054254      -0.18549029
Cr       3.00734000       0.10469000       4.43105000      -0.38959707      -1.06963560      -1.15677760
O       -2.77949000       1.71419000       8.25868000       1.57458285      -0.71796831       0.16908987
O        8.35202000       1.17321000       0.45941000      -1.90133859       1.57491961       0.97113928
O        2.23109000       2.64415000       8.15824000       1.34417283       1.58190542       0.32038270
O        3.37580000       0.23616000       0.44804000       0.83667508       0.45371160       1.15796299
O       -0.13257000       1.69954000       7.19749000      -0.27319509      -0.78896111      -0.88391912
O        5.89359000       1.28809000       1.73554000      -0.28171143      -0.19126009       0.74358268
O        4.66026000       2.81715000       7.23571000       1.34319299      -1.55595497      -1.70023149
O        1.15500000       0.20771000       1.64705000      -1.62014619       0.86321073       1.18933116
O       -2.28292000       2.75346000       5.82982000      -0.88622787       2.20407934      -0.67422295
O        8.02850000       0.09353000       3.04462000       0.11646367      -0.60466117      -0.49733508
O        2.64532000       1.46998000       5.75056000      -0.51803300       0.79414101      -0.77038560
O        3.32388000       1.59034000       3.05621000      -0.03402155       0.02563120       0.57524269
Zn       5.42654000       0.08893000       5.49347000       1.63311362      -1.78848020       2.34317050
Zn       0.37268000       2.81359000       3.35537000      -1.12214625       0.62355695       0.47023561
Zn       0.62750000       1.68422000       5.42550000       0.33302936      -0.34493152      -0.09612873
Zn       5.42185000       1.08684000       3.64766000      -1.24631549       1.84014515      -3.17493244
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.13938466 magmom=27.3018649 free_energy=-159.14969639 stress="-0.06489890872211135 -0.007387663136720763 0.01456547568915818 -0.007387663136720763 -0.07268003666278439 0.002749159619992877 0.01456547568915818 0.002749159619992877 -0.0599171506647415" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.53071000       0.08004000       7.55537000       0.83285484       1.36331777      -0.67932207
Cr       7.06790000       2.75621000       1.24403000       2.38047163       1.20143696       0.54512030
Cr       3.44137000       1.27500000       7.49196000       0.16066839       1.20887623      -0.89311591
Cr       2.35329000       1.73165000       1.38139000      -0.60540559      -0.93788431       0.82353244
Cr       4.92627000       1.51696000       0.09980000      -1.83606122       0.23590766      -2.39205462
Cr       9.83086000       0.02705000       0.00184000      -1.24145661       0.09033681       0.00964512
Cr      -1.96829000       1.54367000       4.30630000      -0.41734210      -0.36997812       1.53628659
Cr       3.00329000       0.06691000       4.37204000      -0.19684635       0.00711334       0.44114224
O       -2.67802000       1.65948000       8.36704000       0.80767304      -0.31051569      -0.37907305
O        8.22124000       1.34368000       0.48376000       0.52159954      -0.89995924       0.40030107
O        2.21916000       2.92932000       8.16051000      -0.45060680      -1.84403066       0.78086633
O        3.56231000       0.21429000       0.77344000      -0.93064251      -0.08227065      -0.97541784
O       -0.23215000       1.68075000       7.26167000       0.53402085      -1.00608144      -1.17041838
O        5.89775000       1.25518000       1.68542000       0.46846129       0.38480011       1.25095599
O        4.75601000       2.68456000       7.18133000      -0.29384316       0.75192837      -0.22491905
O        0.93979000       0.25185000       1.63573000       1.36509757      -0.03068928       1.72715925
O       -2.28025000       2.92254000       5.67497000      -0.04975174       0.97075900       0.95226837
O        7.99726000       0.09307000       3.04688000       0.33955575      -1.12261555      -1.47534406
O        2.73492000       1.52773000       5.64064000      -0.57454981      -0.13944300       1.28668670
O        3.35355000       1.56846000       3.17480000      -0.47785257      -0.06268924      -1.92664150
Zn       5.54271000       0.19812000       5.56510000       1.09712553      -0.52836165      -0.65723370
Zn       0.21178000       2.78055000       3.37253000      -0.13901140       0.72484763       0.20534471
Zn       0.74282000       1.60895000       5.39983000      -0.48855120      -0.23250366       0.51651900
Zn       5.33610000       1.15172000       3.47500000      -0.80560738       0.62769861       0.29771207
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.96147312 magmom=27.4283528 free_energy=-158.96999479 stress="-0.06963034208693904 -0.020293540979124492 0.005795252707759397 -0.020293540979124492 -0.059577739102407955 0.02036697859422416 0.005795252707759397 0.02036697859422416 -0.07845066592423468" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.56238000       0.10024000       7.55020000       1.73276892      -0.44549564      -0.57507176
Cr       7.22600000       2.81361000       1.30244000      -2.09940592       0.59006705      -2.05367217
Cr       3.42241000       1.37067000       7.49656000      -0.02884173      -0.27220355       0.47013922
Cr       2.33386000       1.64941000       1.44681000      -1.27996712       0.08000878      -1.12551060
Cr       4.82730000       1.46007000       0.02389000       1.12006791       0.79224686      -0.17117084
Cr       9.79133000       2.94568000       0.02254000       0.69367825       0.11943251       1.04397965
Cr      -1.92821000       1.49580000       4.29481000      -0.65251579       0.67634950       0.33225240
Cr       2.99193000       0.03190000       4.33303000      -0.10736346       0.59923133       0.99843504
O       -2.54924000       1.57019000       8.43956000      -0.65379060       0.63006219      -0.51215265
O        8.26382000       1.36363000       0.53425000       0.92198772      -0.68099796      -0.33636295
O        2.11321000       2.95846000       8.32212000       0.37485890      -0.82447924      -0.58648574
O        3.65395000       0.17028000       0.86532000      -1.49510037      -0.93193939      -1.00020842
O       -0.24106000       1.50035000       7.19357000       0.04583116       0.70802907      -0.81630971
O        5.95615000       1.32454000       1.64301000       0.21664210       0.46794309       0.49039650
O        4.83584000       2.67032000       7.19441000      -0.44632596       0.77521323      -0.99784681
O        0.90429000       0.27589000       1.75830000       1.25243569      -0.75100124       0.12951515
O       -2.23107000       0.26822000       5.68294000      -0.05848039      -2.10341575       1.37474466
O        8.00238000       2.86976000       2.94279000       1.01128226       0.83834755       1.80797807
O        2.77961000       1.55071000       5.69009000      -0.64257261      -0.52220540      -0.30660123
O        3.21434000       1.54048000       3.06559000       0.60988895      -0.18211976       1.00070816
Zn       5.69379000       0.26609000       5.59008000      -0.53485926      -0.18633583      -1.04998798
Zn       0.06102000       2.78447000       3.42073000       1.31693589       0.58371049       0.38100571
Zn       0.82196000       1.52473000       5.38379000      -0.96275134      -0.14908561       0.24394195
Zn       5.22238000       1.25283000       3.34380000      -0.33440320       0.18863773       1.25828435
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.93679442 magmom=27.1712993 free_energy=-158.95204051 stress="-0.07242993124069932 -0.014158194593223714 0.005459871294109949 -0.014158194593223714 -0.08091322102507614 0.014979765107305204 0.005459871294109949 0.014979765107305204 -0.05982436053282348" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.49080000       0.09999000       7.51179000       0.69551733      -1.08429998       2.29278238
Cr       7.27392000       2.90973000       1.28787000      -0.78611284      -0.14386852      -0.41417102
Cr       3.40901000       1.45536000       7.50365000       1.07191080      -0.88671708       0.43878412
Cr       2.25554000       1.56766000       1.45076000       0.45568025      -0.19236607      -1.19350907
Cr       0.72211000       1.43841000       8.79201000       1.21371142      -0.15582648       1.27069169
Cr       9.80636000       2.90665000       0.09161000       1.99077359      -0.50277630      -0.79966008
Cr      -1.94623000       1.46746000       4.33019000      -0.85563916      -0.10489274       1.89237081
Cr       2.97583000       0.02687000       4.36276000      -0.11246855      -0.55283647       1.61304124
O       -2.64653000       1.58506000       8.42579000       0.32760687      -0.27535346      -0.66211367
O        8.53061000       1.28851000       0.49139000      -2.13631928       1.65034501       0.94901522
O        2.09504000       2.83310000       8.37322000       1.48320841       0.74077847      -1.32052575
O        3.50859000       0.00012000       0.71138000      -0.36686428       0.75660561      -0.84324171
O       -0.21745000       1.46065000       7.06522000       0.18236497       1.06354578       0.11621860
O        6.05638000       1.46538000       1.60645000      -1.15156321      -0.85362876       1.00030868
O        4.80769000       2.82823000       7.20125000      -0.32633173       0.48765898      -0.86471161
O        1.05357000       0.11682000       1.80135000      -1.24297867      -0.63889112       0.66913940
O       -2.13218000       0.20710000       5.82000000      -1.20516017      -1.23857317      -2.09295193
O        8.04342000       2.85813000       3.06680000      -0.63257500       1.21036413      -1.30561489
O        2.78580000       1.47240000       5.70609000      -0.64286524       0.34351114      -0.00265086
O        3.10662000       1.50076000       3.14852000       0.75979204       0.17072633      -1.06597560
Zn       5.80797000       0.31710000       5.53317000      -1.29704369      -0.43823546      -0.40487298
Zn       0.00375000       2.81927000       3.50246000       2.80215309       0.48714604       0.10891462
Zn       0.84066000       1.43677000       5.36830000      -0.87770433      -0.01398418      -0.15504795
Zn       5.10746000       1.36046000       3.30962000       0.65090738       0.17156832       0.77378037
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.14254429 magmom=27.1009451 free_energy=-159.15383798 stress="-0.06680869557724108 0.01523067228244503 0.006145151996465832 0.01523067228244503 -0.08168513563420486 -0.021456474975171478 0.006145151996465832 -0.021456474975171478 -0.05485622863858482" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.38334000       0.04349000       7.53508000      -2.21467077       0.11457669      -2.74043459
Cr       7.25406000       0.04528000       1.25438000      -0.63682914      -0.71302703       0.74672283
Cr       3.46396000       1.49786000       7.51499000       1.09281231      -0.06410096      -0.12961228
Cr       2.18909000       1.45449000       1.38127000       1.34296472      -1.33372596      -0.31564776
Cr       0.76628000       1.42120000       8.76505000       1.61327199       0.10199660       1.09642000
Cr       0.04570000       2.86377000       0.12152000      -1.53287997       1.59058420      -1.48825679
Cr      -2.01407000       1.44358000       4.44805000       0.29393666       0.19788768      -1.55527752
Cr       2.95689000       2.95562000       4.47905000       0.21888015      -0.37701556      -0.45452964
O       -2.75814000       1.52943000       8.31887000       1.27800149      -1.01074536      -0.06767448
O        8.55090000       1.45739000       0.55398000      -1.18991379      -0.15815346       0.27139000
O        2.27406000       2.83831000       8.21850000      -0.00810511       1.63153788       0.58581945
O        3.34541000       2.86892000       0.38011000       0.78792200       0.64183989       3.49996322
O       -0.15868000       1.58950000       7.06916000       0.02547973      -1.02798811      -0.62475888
O        5.96787000       1.48354000       1.65070000      -0.41875976       0.05093103      -0.36179962
O        4.71042000       0.12210000       7.14633000       1.57104999      -1.42686297      -0.32335585
O        1.00600000       2.81733000       1.85819000      -0.70535108       1.38021330       0.08113223
O       -2.13018000       2.83398000       5.70187000      -0.34859268       1.68617231       1.67646608
O        7.92352000       0.08711000       3.09322000       0.92459090      -1.33047131      -0.35864795
O        2.75877000       1.44775000       5.73275000      -0.62302953       0.42237280       0.74196651
O        3.05239000       1.48195000       3.16226000       0.27065261      -0.12760252      -1.17393880
Zn       5.85060000       0.34739000       5.42737000      -2.08286192      -0.71789357       0.31091623
Zn       0.07851000       2.88128000       3.60890000      -0.01388216      -0.04978457      -0.80676034
Zn       0.80842000       1.34144000       5.33269000      -0.52306492       0.44695988       0.71782642
Zn       5.02278000       1.48505000       3.34045000       0.87837829       0.07229912       0.67207152
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.42916909 magmom=26.8622568 free_energy=-159.44325054 stress="-0.04925837843682509 0.0077275795310369315 -0.019776725898158858 0.0077275795310369315 -0.05517305305320306 -0.015418080141292747 -0.019776725898158858 -0.015418080141292747 -0.0529256845713174" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.38012000       2.94500000       7.44782000       0.37253066       0.01163749       2.08373760
Cr       7.19468000       0.10155000       1.28440000      -0.57119955      -0.25310898       0.30019637
Cr       3.58718000       1.53966000       7.50525000       0.32590527       0.98543284       0.76884711
Cr       2.19125000       1.28806000       1.31947000       0.10956885       0.95196951       0.23825627
Cr       0.88789000       1.42220000       8.79084000      -1.01038152       0.59246112      -0.58796943
Cr       0.06807000       2.89107000       0.06387000      -1.99301343       0.04638014      -1.17732884
Cr       7.80121000       1.41457000       4.47116000       0.70504009       0.80670917      -1.54027035
Cr       2.94405000       2.90933000       4.56321000       0.04185690       0.78052549      -2.09010709
O       -2.70406000       1.31487000       8.25410000       0.95454665       0.53414376       0.15170597
O        8.39657000       1.64165000       0.62087000       0.25374041      -0.70711304      -0.71086710
O        2.37733000       0.13932000       8.19838000      -0.01018651      -0.60474616       0.53025494
O        3.41667000       2.89172000       0.51075000      -0.02905631      -0.73363830      -0.02650064
O       -0.08472000       1.52300000       7.11140000      -0.53473027      -0.94309389      -1.04718861
O        5.82204000       1.49638000       1.58112000       1.28994576       0.75310128       2.15382637
O        4.85155000       0.12893000       7.10470000       0.38702164      -0.59752421      -0.05584157
O        0.85641000       2.77392000       1.81008000       1.29702969       0.13068966       0.29489430
O       -2.14338000       2.83351000       5.77968000      -1.11980240       0.92892703      -1.04101790
O        7.88718000       0.06903000       3.08417000       0.85085933      -1.11846833       0.70435669
O        2.71285000       1.48703000       5.83242000      -0.43824468      -0.68498680      -0.48558240
O        2.99720000       1.44295000       3.03559000       0.85474365      -0.14385415       1.92931200
Zn       5.78188000       0.34066000       5.32667000      -1.49972089      -0.96602647       0.69526454
Zn       0.16056000       2.93301000       3.67547000      -0.78243923      -0.93081389      -2.59793832
Zn       0.75119000       1.27585000       5.32314000       0.13370235       1.18838129       2.03933523
Zn       4.98507000       1.60874000       3.41743000       0.41228357      -0.02698457      -0.52937514
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.27954311 magmom=26.84407 free_energy=-159.2911395 stress="-0.057639549854302814 -0.009139757427422823 -0.012215184191258423 -0.009139757427422823 -0.07037235328880416 0.010341885810146506 -0.012215184191258423 0.010341885810146506 -0.055566148191294344" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.37257000       2.88155000       7.42718000      -0.21085280      -1.58771252       1.42116841
Cr       7.11923000       0.13238000       1.35929000       1.42058312       0.19454274       0.00069292
Cr       3.71713000       1.61793000       7.50800000      -1.80789819      -0.84939984      -0.08173512
Cr       2.21772000       1.18525000       1.30715000       1.43017479       1.93727774       0.96979650
Cr       0.94850000       1.46056000       8.80415000      -1.61951870       0.97038476       0.56780843
Cr       5.79871000       2.92490000       8.81333000       1.02427880      -0.09634044       1.90619460
Cr       7.80045000       1.40823000       4.38503000       0.15872847       0.94633903       0.63166344
Cr       2.91926000       2.90103000       4.52913000      -0.45037752      -0.10381221      -0.28806127
O       -2.54836000       1.20041000       8.28988000       0.16195774       0.96785479      -0.20763921
O        8.32616000       1.70377000       0.54522000       0.52565564      -0.33434842       0.59106560
O        2.41174000       0.31541000       8.31927000       0.71814946      -1.65610189      -0.69972017
O        3.56950000       2.80850000       0.69571000      -0.79432214      -0.75484462      -1.16714910
O       -0.09041000       1.28638000       7.11382000      -0.08286236       0.95917711      -0.17000966
O        5.87982000       1.63360000       1.71734000       0.04355792      -0.04646701       0.79057921
O        5.03875000       0.01423000       7.12149000      -1.71453826       1.24969363      -2.00355398
O        0.92853000       2.77068000       1.67750000       0.11808349      -0.71610099       1.41680434
O       -2.28151000       0.10716000       5.74018000      -0.00181217      -1.76647511       0.26025059
O        7.96208000       2.83660000       3.16996000       0.57919240       1.28246681      -1.64448472
O        2.71144000       1.43708000       5.82403000       0.09218696      -0.00962254       0.26835651
O        3.01847000       1.37325000       3.20745000      -0.04686898       0.38328982      -0.89820245
Zn       5.63627000       0.28870000       5.25150000      -0.10424743      -0.58741160       0.92009113
Zn       0.19981000       2.93366000       3.62570000      -0.31966543      -0.84136572      -2.12320362
Zn       0.70196000       1.27231000       5.39237000       0.52813548       0.74278345       0.58169122
Zn       4.97151000       1.72571000       3.48487000       0.35227972      -0.28380696      -1.04240362
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.50002622 magmom=26.8586454 free_energy=-159.50943042 stress="-0.0633077328761381 -0.007847498994038499 -0.0052656432508592504 -0.007847498994038499 -0.07235583065250031 0.00015204389256308392 -0.0052656432508592504 0.00015204389256308392 -0.04788952739285909" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.36680000       2.74131000       7.48612000      -1.17866401      -0.05173657       0.41221613
Cr       7.13078000       0.17376000       1.44671000       2.10253543       0.68615205      -2.31133739
Cr       3.73456000       1.64147000       7.47976000      -2.59889109      -0.87235955       1.23235924
Cr       2.31860000       1.19419000       1.37118000       0.61405702       0.38654514      -0.42592414
Cr       0.92744000       1.53543000       8.84119000       2.05883700      -1.09873593       0.42525383
Cr       5.77625000       2.95204000       8.79452000       2.06105919       0.45780948       1.23273745
Cr       7.81548000       1.44892000       4.32937000      -0.15012424       0.14789116       0.89461084
Cr       2.85932000       2.88979000       4.47770000      -0.47653008      -0.39957088       1.12165626
O       -2.44227000       1.23486000       8.33989000      -0.73629395      -0.35772694      -0.45920346
O        8.43533000       1.70468000       0.52849000      -0.60210547      -0.38725706       0.55963443
O        2.44068000       0.22515000       8.38532000      -0.04316699      -0.08321387      -0.72397022
O        3.60500000       2.62277000       0.63340000      -2.12319999       1.47196899       0.33131854
O       -0.11775000       1.22383000       7.20875000       0.30014870       0.37168146      -1.20082429
O        5.97116000       1.73277000       1.88182000      -1.01537744      -1.13618301      -0.61409518
O        4.93275000       0.12073000       7.03531000      -0.32043871       0.64718306      -0.06034623
O        1.05340000       2.67006000       1.66615000      -0.44582648       0.29004287       0.85626599
O       -2.37011000       0.03212000       5.65273000       0.60972081      -0.81349377       0.72131410
O        8.09492000       2.88733000       3.03861000       0.84909164       0.75539140       0.85648849
O        2.79415000       1.38979000       5.82282000      -0.95015750       0.44322884      -0.47727643
O        2.99311000       1.37587000       3.23133000       0.36882681       0.35345007      -1.49249983
Zn       5.48048000       0.21009000       5.20597000       1.29037868       0.40362178       1.38684440
Zn       0.22240000       2.88672000       3.48228000       0.06889586      -0.26812038      -0.27448356
Zn       0.67967000       1.31215000       5.47664000       0.41628323       0.13312948      -0.56951611
Zn       4.97591000       1.82504000       3.51470000      -0.09905842      -1.07969779      -1.42122286
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.65500337 magmom=27.1913698 free_energy=-158.66935479 stress="-0.07807381782137163 0.01342238041724894 0.003408132317692599 0.01342238041724894 -0.07374070321348682 -0.024768067174882096 0.003408132317692599 -0.024768067174882096 -0.07597245064606051" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.43024000       2.58471000       7.54524000      -0.13631821       2.05508750      -0.78154868
Cr       7.26086000       0.23951000       1.44055000       0.57740721      -1.08328788      -2.22703178
Cr       3.57848000       1.62115000       7.48319000      -1.20634248       1.47684949       1.73450033
Cr       2.44138000       1.23851000       1.41693000      -2.56129399      -1.40812474      -3.22173868
Cr       5.04166000       1.57305000       0.05933000      -0.53448621      -0.87853709      -0.81947241
Cr       0.06725000       0.04081000       0.00812000      -0.73047644      -0.57103096      -0.18047583
Cr       7.82886000       1.49334000       4.34285000       0.12144802      -0.65099839       0.48377940
Cr       2.75952000       2.86153000       4.47336000       0.10906238       1.24365828      -0.95542648
O       -2.54377000       1.19392000       8.33385000       0.36597311      -0.02722068      -0.35768788
O        8.56961000       1.65687000       0.56389000      -1.46338668      -0.02733974       0.04810842
O        2.38203000       0.10490000       8.36441000       0.46521288       1.14128990      -0.18032541
O        3.40119000       2.62319000       0.54344000       1.51579910       0.97812007       0.48728575
O       -0.07343000       1.25080000       7.26266000      -0.28988070      -0.98788855      -0.90536506
O        5.94561000       1.66111000       1.77546000       0.63671358       0.71161164       1.17695399
O        4.76374000       0.30670000       7.07265000       1.77609096      -2.31505926      -0.34599531
O        1.12133000       2.61929000       1.69158000       0.00179963       0.93667290       0.05737078
O       -2.27460000       2.74223000       5.69792000      -0.47478050       1.97829879       1.01687486
O        8.28543000       0.18635000       3.00577000      -0.74862772      -1.18662435       0.56106554
O        2.76058000       1.42795000       5.74224000      -0.95456938      -0.33260210       0.63856569
O        3.02093000       1.44284000       3.09657000       1.51001910      -0.39611897       2.62815701
Zn       5.37099000       0.14625000       5.21609000       1.59448132       0.99148289       2.30478838
Zn       0.25748000       2.81495000       3.32985000       0.40827116      -0.04332052       1.52879391
Zn       0.67437000       1.36920000       5.51599000      -0.14363729      -0.03556618      -0.78625432
Zn       4.98141000       1.87567000       3.48289000       0.16152114      -1.56935205      -1.90492225
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.29832888 magmom=27.302167 free_energy=-158.30919916 stress="-0.08946166935604806 -0.006966492779320925 0.02429092831885617 -0.006966492779320925 -0.0796976714066904 -0.0031978595015583946 0.02429092831885617 -0.0031978595015583946 -0.06674472604437595" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.49945000       2.53653000       7.54394000       2.40671599       1.95540056      -0.12279996
Cr       7.43898000       0.24906000       1.32624000      -1.93191749      -1.46856732       1.18244926
Cr       3.36195000       1.65210000       7.55625000       3.31522679      -0.54625427      -1.13479247
Cr       2.44384000       1.23782000       1.33290000       0.11116500       1.07585273       0.14865314
Cr       5.08302000       1.56127000       0.08299000      -2.78075914      -0.49233182      -1.13982335
Cr       0.11766000       0.05331000       0.07794000      -2.88780296      -1.52329386      -1.58469676
Cr      -2.00978000       1.52467000       4.42773000      -0.17992489       0.03067299       0.82953035
Cr       2.66168000       2.89616000       4.43752000       0.99445488       0.31476898       0.31394755
O       -2.60742000       1.15539000       8.26797000       1.36751301       0.63152957       0.21478510
O        8.52896000       1.61390000       0.55740000      -0.11148064       1.36336391      -0.01398315
O        2.29980000       0.16320000       8.33901000       0.78070807       0.23152820       0.09555953
O        3.47359000       2.76156000       0.54080000       0.93193818      -0.97661156       0.60495465
O       -0.08540000       1.14094000       7.27179000      -0.57778221       0.13048342      -0.89929192
O        6.04492000       1.68313000       1.70840000       1.28798183       0.45792050       1.59577445
O        4.80585000       0.15601000       7.22407000      -1.15555371       0.21320602      -0.86495563
O        1.20868000       2.75643000       1.62166000      -0.13766925      -0.59857119       1.49728251
O       -2.18368000       2.78141000       5.83328000      -1.18808323       1.45167059      -1.18460929
O        8.25012000       0.22981000       3.10709000       0.05721469      -1.73631096      -1.09985769
O        2.57262000       1.44395000       5.73572000       0.34729465      -0.04724556       1.37257928
O        3.18211000       1.40738000       3.24831000      -1.14750009      -0.22374632      -2.36060013
Zn       5.33628000       0.12923000       5.32882000       1.03507651       0.23841667       1.13675440
Zn       0.31871000       2.73032000       3.27346000      -0.79196699       0.15241234       1.63646234
Zn       0.65261000       1.43192000       5.48660000      -1.26081283      -0.19327723      -0.23641235
Zn       5.01214000       1.84941000       3.36862000       1.51596382      -0.44101639       0.01309014
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.9881678 magmom=27.4145069 free_energy=-157.99449036 stress="-0.09384842017911939 -0.014934599943202467 0.029747208872766 -0.014934599943202467 -0.08427586757106674 0.01834772101175826 0.029747208872766 0.01834772101175826 -0.05557562175981541" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.44603000       2.61645000       7.49522000       0.29496695       1.10493766      -0.06643235
Cr       7.52939000       0.18508000       1.28268000      -2.89207803       1.38538683       2.42757862
Cr       3.30940000       1.66378000       7.57472000       2.36209767      -0.80111119      -0.18977688
Cr       2.44893000       1.29017000       1.25083000       0.37775646       0.65128102       0.55216999
Cr       4.99219000       1.51061000       0.03781000       0.88510773      -0.79151039       0.26227305
Cr       0.01545000       2.94711000       0.05559000       2.12136632       0.67072439      -1.12136080
Cr      -1.97743000       1.55725000       4.56473000      -0.14769364      -0.11512676      -2.28466591
Cr       2.63422000       2.95423000       4.41758000       1.34907484      -0.97559882       0.82630911
O       -2.50373000       1.20302000       8.28603000      -0.42378936      -0.52270782       0.26216459
O        8.50485000       1.73123000       0.51787000      -0.28375180      -1.77607693       0.18187713
O        2.28034000       0.23164000       8.37665000       0.71333151      -1.21461797      -0.15725187
O        3.78355000       2.79213000       0.65713000      -2.53678868       0.71343967       0.62242843
O       -0.19244000       1.08566000       7.21894000       0.89834305       1.19372632      -0.98510258
O        6.31566000       1.77127000       1.76781000      -1.79677166      -1.26222089      -0.40300523
O        4.70461000       2.95548000       7.30726000      -0.37562209       1.75938988      -2.05888862
O        1.22913000       2.82276000       1.63598000      -0.68622870      -0.89170103       0.49288537
O       -2.26221000       0.11089000       5.78194000      -0.99616388      -1.12664151       0.94036889
O        8.11371000       2.93976000       3.11552000       1.57051568       0.85870956       0.78873322
O        2.46173000       1.45762000       5.89611000       0.16368021       0.33976158      -1.48363889
O        3.09046000       1.33624000       3.08168000       0.82446071       1.10411581       0.38593621
Zn       5.35203000       0.13071000       5.49971000       0.70295931      -0.03579537      -0.67616047
Zn       0.35413000       2.64529000       3.32906000      -1.60553604       0.48130239       0.37099832
Zn       0.55972000       1.48997000       5.41372000      -0.31918862      -0.55366758       0.33332457
Zn       5.11815000       1.78760000       3.25369000      -0.20004794      -0.19599886       0.97923608
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.25670204 magmom=27.4260752 free_energy=-158.26524913 stress="-0.08033642775022573 0.00023467211112608943 0.03090374117759689 0.00023467211112608943 -0.0737391071035656 0.022883304252494557 0.03090374117759689 0.022883304252494557 -0.06818227772257356" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.36999000       2.76138000       7.42909000      -1.64686068       0.06230552       0.62621852
Cr       7.46192000       0.16551000       1.39135000      -0.31829891      -0.98933083       0.03434413
Cr       3.38541000       1.61636000       7.55015000      -0.77116551      -0.32399301       0.05170002
Cr       2.47102000       1.38238000       1.22083000      -1.72712875      -0.47900395       2.12237558
Cr       4.93082000       1.42210000       0.00499000       1.78778739       0.66101448       0.60429041
Cr       5.80857000       2.90576000       8.81561000       1.42343164       0.27714478       0.03952809
Cr      -1.95636000       1.58893000       4.59520000      -1.21179809      -1.14711956      -0.99258763
Cr       2.70189000       0.00744000       4.43804000       0.99422413       0.15984229      -0.61591423
O       -2.52503000       1.19136000       8.35748000       0.45672923       0.88144778      -1.62508245
O        8.52475000       1.60737000       0.49442000      -0.65428732      -0.01764586       0.48817467
O        2.32182000       0.10952000       8.42313000       0.10631174       0.28668645      -0.57992060
O        3.79836000       2.89329000       0.84090000      -0.74726340      -0.96039390      -0.96853989
O       -0.13683000       1.26716000       7.14117000       0.24875446       0.02939589      -0.01779436
O        6.26411000       1.63373000       1.67596000      -1.36381344      -0.00874464       0.45687994
O        4.57172000       0.14312000       7.19483000       0.60100963      -0.09217315       0.30374792
O        1.09394000       2.74132000       1.62293000       0.22631054       0.51339275       0.44615640
O       -2.46937000       0.16736000       5.78644000       0.25736010      -1.04915858       1.16903943
O        8.19764000       2.85300000       3.23356000       0.20963252       2.15097520      -1.33676646
O        2.45724000       1.53317000       5.78961000       0.19597272      -0.29587122       0.24067523
O        3.04613000       1.43999000       3.04042000       1.10975728       0.35785727       1.48824107
Zn       5.40352000       0.13321000       5.60058000       0.89960807      -0.04061032      -3.07727015
Zn       0.32039000       2.59328000       3.41971000      -0.37085141       1.09223134      -1.73082190
Zn       0.44242000       1.51631000       5.34247000       1.66081040      -0.98364994       1.02901148
Zn       5.21609000       1.71730000       3.21476000      -1.36623236      -0.08459880       1.84431476
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.11074457 magmom=27.0188208 free_energy=-158.12473573 stress="-0.06521002243674733 0.022206993709741194 0.008521276925875364 0.022206993709741194 -0.05933787721389275 -0.006725918316433344 0.008521276925875364 -0.006725918316433344 -0.06638467849249495" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.37501000       2.90790000       7.38202000       0.64409008      -0.01929122       2.31455184
Cr       7.35735000       0.10261000       1.51283000      -0.10181640      -1.32553149      -2.27138041
Cr       3.40578000       1.56538000       7.52099000      -0.70721492       0.74913713       0.16856878
Cr       2.40291000       1.44784000       1.30819000      -0.37120635      -0.83815463       1.08365151
Cr       4.96258000       1.36005000       0.00709000       0.19416785       0.77634886       0.43887873
Cr      -3.98452000       2.89073000       8.73680000      -1.03329033       0.02644146       0.22508825
Cr      -2.00736000       1.58280000       4.54865000      -1.24475078      -0.37261688      -0.09881076
Cr       2.82365000       0.03487000       4.43446000       0.09669608       1.53581461       0.61740244
O       -2.53186000       1.32759000       8.21800000       0.43075206       0.81926475       0.27153636
O        8.51112000       1.42857000       0.53375000      -0.32961632       0.94008298       0.42773967
O        2.31439000       0.00435000       8.38704000      -0.16599156       0.42894396      -0.20100294
O        3.71430000       2.91074000       0.82912000      -0.49772760      -0.36211341      -1.28889314
O       -0.01772000       1.47940000       7.21425000      -1.19456357      -0.58410485      -1.64461510
O        5.96436000       1.44717000       1.59242000       1.44063085       0.74430049       2.03453952
O        4.62837000       0.21329000       7.17714000       0.93486529      -1.92113657      -0.59040340
O        0.98480000       2.75200000       1.56981000       0.96667232       0.77273889       1.54776533
O       -2.50783000       2.94341000       5.91926000       0.70540314       0.54727964      -1.64464139
O        8.25483000       0.15486000       3.23255000      -0.87459347      -0.41573147      -0.19760232
O        2.54221000       1.55467000       5.67167000      -0.34817132      -0.50628759       1.98482606
O        3.16608000       1.58815000       3.24701000       0.28620007      -1.26200614      -2.73476849
Zn       5.48383000       0.13414000       5.52895000      -0.32075884      -0.00271518      -2.10946677
Zn       0.27751000       2.60497000       3.43914000       0.42391599       1.26866633      -1.98511836
Zn       0.39153000       1.48814000       5.31377000       2.19571795      -0.97568702       1.69653887
Zn       5.24584000       1.64443000       3.29325000      -1.12941022      -0.02364268       1.95561573
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.3630612 magmom=26.843134 free_energy=-159.37429564 stress="-0.043259734713512556 0.0006206540384439494 -0.00023535829015637076 0.0006206540384439494 -0.052480017189375776 -0.02307813927626624 -0.00023535829015637076 -0.02307813927626624 -0.060281362251918845" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.35698000       0.08607000       7.43256000      -0.37499216      -0.61396944       1.73928358
Cr       7.25271000       2.93207000       1.52013000       0.87868528      -0.11903279      -2.37893282
Cr       3.39092000       1.55271000       7.50176000       2.27276434      -1.33414161       1.15786316
Cr       2.31950000       1.46678000       1.44835000       0.87287485      -0.28153691      -2.08581351
Cr       4.99885000       1.35166000       0.02925000      -1.46869640       0.98058358       0.09041814
Cr      -3.96244000       2.88573000       8.70950000      -0.89952280       0.61220573       1.44877860
Cr       7.74022000       1.55913000       4.49696000       0.38736808       0.02014070      -0.39271020
Cr       2.94241000       0.11433000       4.45037000      -0.40310304      -0.96489535       0.41385458
O       -2.54894000       1.57406000       8.17317000       0.24398247      -0.70494561       0.59742751
O        8.51271000       1.41254000       0.58893000      -0.74101189       0.06965241      -0.08217223
O        2.25077000       2.93034000       8.33342000       0.38529427       0.01075849       0.25738369
O        3.56988000       2.87761000       0.57508000      -0.17040038       0.51144477      -0.03686633
O       -0.07762000       1.55974000       7.18898000       0.10427107      -0.25943062      -0.78958669
O        5.92312000       1.39154000       1.73167000       0.65456731       0.23992540       0.43347963
O        4.81257000       2.90007000       7.15770000      -1.34707427       0.67802904      -1.60486522
O        1.03992000       2.91395000       1.63280000       0.11515896       0.24621164       0.70593857
O       -2.31503000       2.88039000       5.77708000      -0.28392659       2.30747832       0.83510311
O        8.10534000       0.30155000       3.17708000       0.65437869      -2.50109494      -0.62004960
O        2.63028000       1.51445000       5.79198000      -0.81971778       0.63335743      -1.05398125
O        3.25260000       1.56318000       3.11872000      -0.35212503       0.15899102       0.20217469
Zn       5.54692000       0.13254000       5.34091000       0.06079183      -0.31388216       0.96014446
Zn       0.26250000       2.68351000       3.37863000      -0.62202869       0.75190056       0.22500577
Zn       0.43146000       1.41164000       5.35024000       1.48095382      -0.15307702      -0.11645184
Zn       5.22478000       1.57623000       3.48024000      -0.62849196       0.02532737       0.09457422
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.37383917 magmom=27.0416668 free_energy=-159.39115404 stress="-0.055605600820411126 -0.013881517581310596 0.0002594258489382147 -0.013881517581310596 -0.0759274589522209 0.009962418495427842 0.0002594258489382147 0.009962418495427842 -0.05233439164661664" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.35532000       0.15790000       7.53536000      -1.79838600      -0.92566742      -1.41172984
Cr       7.20689000       2.83140000       1.41520000       1.13028228       1.04316803      -1.21279200
Cr       3.47281000       1.47803000       7.52300000       0.20202075      -1.14672963      -0.09076127
Cr       2.29826000       1.48034000       1.46034000       1.05758118       1.36754001      -2.88954241
Cr       4.96029000       1.39909000       0.04413000      -0.47048199       0.57228419       0.02614294
Cr      -4.00810000       2.90992000       8.75052000      -0.86986549       0.90073551       0.56920532
Cr       7.67509000       1.55080000       4.43660000       1.60282882       1.02810350      -1.10179158
Cr       3.01027000       0.14214000       4.48462000      -0.94520797      -1.32791020      -0.50773400
O       -2.58898000       1.65952000       8.27456000       0.68990385      -1.06357852       0.04727659
O        8.44645000       1.42506000       0.57154000      -0.36003148      -0.66993746      -0.34022033
O        2.23445000       2.89491000       8.36064000       0.70560559      -0.22938950      -0.06942419
O        3.48540000       2.94629000       0.39388000       0.81372531       0.60807815       2.72155337
O       -0.13115000       1.57878000       7.13788000       0.67353798       0.37853640       0.00476834
O        6.02173000       1.37985000       1.83666000      -1.28897056      -0.27990601      -0.19182872
O        4.80250000       2.78213000       7.04551000      -0.06882398       1.24372277      -0.13329802
O        1.09902000       0.08869000       1.69069000      -1.10112794      -1.25695079       0.15296424
O       -2.16393000       0.16444000       5.69575000      -0.71411176      -1.30204705       1.46848899
O        8.01928000       0.04064000       3.10593000       0.78204875      -0.06183037       0.48020777
O        2.63592000       1.56595000       5.73745000      -0.38610812       0.31714312       0.60583891
O        3.22661000       1.53139000       3.07996000       0.52674951       0.55747099       0.99772129
Zn       5.59552000       0.11500000       5.22781000       0.72923070      -0.73899193       3.57388624
Zn       0.23250000       2.78099000       3.35123000      -0.90389386       0.28676626       1.07788093
Zn       0.52410000       1.33988000       5.36539000       0.83105088       0.22848081      -0.61797451
Zn       5.18194000       1.52811000       3.63452000      -0.83755643       0.47090914      -3.15883805
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.84222172 magmom=26.9820694 free_energy=-159.85726242 stress="-0.04995235493452533 -0.0007934498378619707 -0.0023350645624400316 -0.0007934498378619707 -0.0710271470215177 0.013892446944386221 -0.0023350645624400316 0.013892446944386221 -0.057410308049603016" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.42752000       0.16213000       7.55841000       0.90769761      -0.51494234       0.17921942
Cr       7.21728000       2.79827000       1.28254000      -0.36766413       0.44889911       1.31369521
Cr       3.55900000       1.35572000       7.51787000      -2.00255517       1.17524686      -1.15553299
Cr       2.33246000       1.55484000       1.34459000      -0.19328941       0.03332706       1.17003990
Cr       4.90372000       1.48064000       0.05209000       1.17484590       0.31750370       0.02870817
Cr       5.77094000       0.00718000       8.81774000       0.74398378      -0.41902582      -0.07367651
Cr       7.71405000       1.56579000       4.35844000       0.74710937      -1.82776810       1.97710782
Cr       3.00663000       0.10802000       4.49399000      -0.88644570       0.16455877      -0.22431187
O       -2.60552000       1.56717000       8.40585000       0.41912722       0.55491157      -1.08352776
O        8.39316000       1.34242000       0.45794000      -0.01255297      -0.11706890       0.96842138
O        2.28215000       2.84238000       8.39958000       0.25774855       0.12020397      -1.35357207
O        3.58166000       0.14489000       0.61652000      -1.09452141      -0.90374817      -0.05860620
O       -0.09706000       1.63555000       7.19720000      -0.60931775      -0.20076620      -0.86907189
O        5.94127000       1.33343000       1.75955000       0.19784980       0.05639699       0.49948658
O        4.76925000       2.89669000       7.06646000       0.46575525      -0.61246168      -0.25398250
O        1.00402000       0.03043000       1.64484000       0.40694933       0.48607918       1.02586434
O       -2.13421000       0.22160000       5.79835000      -1.22106363      -1.10641848      -0.79888510
O        8.02755000       2.78795000       3.06101000       0.71481140       2.71479977      -1.64438052
O        2.65359000       1.61960000       5.72910000      -0.12347599      -0.94377689       1.46996055
O        3.18384000       1.58445000       3.20446000      -0.15514942      -0.02060893      -1.53814082
Zn       5.66846000       0.06356000       5.28731000       0.58113763      -0.19991606       2.17801167
Zn       0.17001000       2.88307000       3.40032000      -0.04414508      -0.01941621       0.15821993
Zn       0.64634000       1.28677000       5.33094000       0.03589812       0.64648412       0.56274256
Zn       5.10920000       1.50846000       3.63815000       0.05726671       0.16750669      -2.47778930
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.35908805 magmom=26.8540809 free_energy=-159.37296443 stress="-0.07409342838914056 0.0168586235246106 -0.014403516429092062 0.0168586235246106 -0.049259637255593146 -0.011384908213734933 -0.014403516429092062 -0.011384908213734933 -0.051063834185240416" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.46503000       0.13121000       7.55292000       0.71112534      -0.19700899      -0.23567557
Cr       7.20380000       2.79623000       1.21777000      -0.66168823       0.05583135       0.53634016
Cr       3.53672000       1.29555000       7.44309000       0.33428183       1.36043711       2.72989633
Cr       2.35556000       1.64809000       1.29120000      -1.80713013      -0.77828351       2.15126214
Cr       4.89628000       1.58662000       0.05497000       0.02916484      -0.61401079      -0.95610042
Cr       9.79081000       0.04361000       0.04187000       1.84595668      -1.42041179      -0.29431587
Cr       7.82995000       1.51288000       4.35297000       0.01025630      -0.11899780      -0.46625011
Cr       2.93950000       0.07154000       4.48702000       0.00613755       0.13238905      -0.12787644
O       -2.64420000       1.53137000       8.37255000       0.03129034       0.82541361      -0.62864001
O        8.40814000       1.26790000       0.45885000      -0.92809710       1.48056889       0.67932789
O        2.34481000       2.80219000       8.24197000       0.02317218      -0.05126707      -0.25982134
O        3.58537000       0.17712000       0.84628000      -0.45284753      -0.10364828      -1.64974489
O       -0.17010000       1.65106000       7.21379000      -0.23268325      -0.47442727      -1.04291702
O        5.89494000       1.30249000       1.66055000       1.16965711       0.36655190       1.38912492
O        4.85160000       2.90334000       7.17816000      -0.22327768      -1.19163421      -1.33695182
O        0.93908000       0.03171000       1.66734000       0.98359857       0.74980175       1.25805573
O       -2.26371000       0.02628000       5.77066000       1.30852831       0.16375946      -0.26333601
O        8.07031000       0.02034000       2.89700000       0.15141004      -0.19806310       2.10367954
O        2.71622000       1.51067000       5.86677000      -1.38768967       0.21451715      -2.94124020
O        3.03006000       1.62766000       3.14260000       0.53833048      -0.75170381       0.14756092
Zn       5.76944000       2.95097000       5.45957000      -1.85097345      -0.00956402      -0.72394511
Zn       0.10132000       0.03263000       3.48465000       0.59665753      -0.46916749      -1.07160918
Zn       0.78253000       1.26504000       5.30373000      -0.75118823       1.09320772       1.44890802
Zn       5.03524000       1.49838000       3.51685000       0.55600816      -0.06428987      -0.44573167
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.685124 magmom=27.3915427 free_energy=-158.69446047 stress="-0.08698923138100008 0.004323618794625218 0.018766317570522873 0.004323618794625218 -0.08669035639819019 -0.02519659900532235 0.018766317570522873 -0.02519659900532235 -0.04607732713209742" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.46371000       0.08335000       7.51442000      -0.09336276       0.09639133      -0.08923616
Cr       7.16683000       2.81815000       1.21847000       1.19482863       1.53433451       0.87952736
Cr       3.50373000       1.32304000       7.45215000       1.06563631      -0.73332797       0.18974478
Cr       2.26971000       1.70556000       1.36706000      -0.15912043      -1.19671121      -0.34325948
Cr       4.89039000       1.66800000       0.00994000      -0.49244188      -1.33271555      -0.71675094
Cr      -0.01047000       0.01144000       0.12452000      -0.25826373       0.08470036      -0.45068986
Cr      -1.89531000       1.44230000       4.34338000      -1.12902872       1.48985069       1.05307490
Cr       2.85419000       0.02561000       4.44363000       0.83926502      -1.45920378      -1.97520897
O       -2.69681000       1.62376000       8.23662000       0.87470118      -0.17033932       0.74245892
O        8.35588000       1.40131000       0.56240000       0.01995198      -0.96350509      -0.60513101
O        2.34996000       2.74927000       8.04781000      -0.28829958       0.57328385       1.06694074
O        3.54471000       0.16641000       0.73981000      -1.05026842       0.87306108      -0.79831652
O       -0.26401000       1.56790000       7.14433000       1.38872925       0.01774294      -0.53451622
O        5.99843000       1.37212000       1.65531000      -1.23293058      -0.14418716       0.61289241
O        4.88389000       2.68148000       7.21019000      -0.98345733       1.09479551      -0.12314246
O        1.03076000       0.19258000       1.81251000      -0.38489214       0.15272527      -0.07455301
O       -2.10756000       2.80805000       5.64064000      -0.51285292       1.79255759       1.42618080
O        8.02721000       0.17994000       3.03626000      -0.07899275      -3.17755725      -2.04865696
O        2.71760000       1.41599000       5.64884000       1.04196939       1.45785362       2.59780528
O        2.91320000       1.53785000       3.13589000       1.47169854      -0.14091970       0.12193162
Zn       5.79773000       2.86605000       5.60799000      -0.25991112       0.01313523      -1.74894355
Zn       0.06006000       0.13115000       3.54746000       1.21137769      -0.83096296      -1.08516980
Zn       0.88319000       1.30260000       5.33174000      -2.66698991       1.06521830       1.30143998
Zn       4.98372000       1.48221000       3.36147000       0.48265426      -0.09622030       0.60157818
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.00465578 magmom=27.3530441 free_energy=-158.01438899 stress="-0.07626003593723142 -0.013307775873894466 9.858892456009554e-05 -0.013307775873894466 -0.08110684352959448 0.018025950319746423 9.858892456009554e-05 0.018025950319746423 -0.08023079120067012" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.45004000       0.03802000       7.45035000       1.15701626       0.65243815       1.64758294
Cr       7.18984000       2.92800000       1.28820000      -0.40943245      -0.18870241      -1.15958614
Cr       3.52486000       1.31845000       7.49012000      -0.67101039      -0.82655642       0.94540507
Cr       2.16553000       1.70810000       1.45731000       2.37082663       0.92013533      -3.00173524
Cr       0.78620000       1.67430000       8.77068000      -0.06391319      -1.12108009       0.49398925
Cr       0.04748000       2.93334000       0.17669000      -1.80470534       0.89524275      -1.20000025
Cr      -1.82161000       1.42539000       4.37206000      -1.85736241      -0.12051872      -0.12425549
Cr       2.80474000       2.87762000       4.31548000       0.71266098       1.04861817       2.37742978
O       -2.67904000       1.68134000       8.27885000       0.60991077      -0.77498654      -0.10753654
O        8.38449000       1.41707000       0.56291000      -0.41819582      -0.75291544       0.46060818
O        2.26014000       2.76314000       8.09176000       0.95266214       0.86996322       0.65151782
O        3.39868000       0.28336000       0.40443000      -0.28969776      -0.41036744       1.96634603
O       -0.12191000       1.48553000       7.07274000      -0.60240264       0.69673218      -0.53543490
O        5.90833000       1.46788000       1.62211000      -0.10344257      -0.23418964      -0.00540127
O        4.77674000       2.68789000       7.30947000       1.48293619       1.72478271      -1.08485692
O        1.01573000       0.34255000       1.84642000      -1.35202627      -1.78379602       0.79207340
O       -1.85649000       2.92870000       5.65841000      -2.14119421      -0.35298463      -0.89131365
O        7.89233000       2.81710000       3.02924000       1.23634207       1.19092199       0.76597605
O        2.93048000       1.49346000       5.68344000      -1.12229528      -1.12899353      -0.55929228
O        2.99513000       1.40974000       3.13019000       0.71296534       0.17038360      -1.49694953
Zn       5.78702000       2.77041000       5.65604000      -0.11965952       0.00894087      -1.26977767
Zn       0.08144000       0.19346000       3.57546000       0.88292290      -0.96080275      -0.76929299
Zn       0.86918000       1.40619000       5.42136000      -0.16452780       0.52369025       0.47642602
Zn       4.95911000       1.45834000       3.24644000       1.00162239      -0.04595558       1.62807833
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.12595873 magmom=27.3521139 free_energy=-157.13556998 stress="-0.07058546003094943 0.014598378060417146 -0.017896061706157686 0.014598378060417146 -0.0643819671070312 0.028947116858341313 -0.017896061706157686 0.028947116858341313 -0.12184625652727538" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.38726000       0.02459000       7.43222000      -1.12990492       0.81277258       0.59150003
Cr       7.19239000       0.08118000       1.34060000      -1.91606199      -1.66158673      -0.56823533
Cr       3.52986000       1.29516000       7.56495000      -0.18761783       2.27020898      -0.06817644
Cr       2.16072000       1.72919000       1.40597000      -0.04260040      -0.81842734      -2.37613614
Cr       0.73463000       1.61006000       8.69728000       1.52355069      -0.13684682       2.21982903
Cr       0.00544000       2.94129000       0.14393000      -0.64237930       0.31709194      -1.18803084
Cr      -1.86272000       1.41853000       4.41468000      -1.05667907      -0.32179680      -0.95223164
Cr       2.81276000       2.80043000       4.29207000       0.88994089       0.95703509       0.98831587
O       -2.65674000       1.61869000       8.38596000      -0.39660048       0.14401473      -1.05960751
O        8.45083000       1.32044000       0.58745000      -0.40059793       1.40631271       0.04097287
O        2.26762000       2.90310000       8.30871000       0.96318839      -0.17720976      -1.04749052
O        3.29131000       0.33581000       0.37784000       0.68494068      -1.07661785       2.06169874
O       -0.08915000       1.53713000       7.05488000      -1.88652534       0.04600944      -0.71167444
O        5.78517000       1.53375000       1.48956000       1.22446265      -0.14915112       1.87798916
O        4.87805000       0.00688000       7.30666000       0.14864277      -1.79552921      -1.48477844
O        0.81689000       0.20415000       1.83389000       1.87909270       0.27310326       0.50360217
O       -1.93590000       0.03696000       5.60924000      -1.47163741      -2.05029777       1.91335104
O        7.88845000       2.64402000       3.05150000       0.99370894       2.97195790      -0.50860471
O        3.03960000       1.40649000       5.66925000      -1.31051033      -0.67213277      -0.05220864
O        3.10235000       1.32978000       2.95027000      -0.05364818       0.06653707       1.30458798
Zn       5.77353000       2.66659000       5.60894000      -0.35389630       0.22471822      -1.24419714
Zn       0.15552000       0.20836000       3.58904000       0.11233583      -0.66679036       0.36637885
Zn       0.83977000       1.55182000       5.50977000       1.01917565      -0.01832470      -1.90075762
Zn       4.99276000       1.43013000       3.23060000       1.40962030       0.05494931       1.29390367
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.57422977 magmom=27.2304521 free_energy=-158.58552693 stress="-0.06797904657703517 0.012377718625115018 0.0051491274325802475 0.012377718625115018 -0.07757077216489615 -0.014939603199332867 0.0051491274325802475 -0.014939603199332867 -0.05515447875270856" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.40184000       0.06627000       7.45755000      -3.32258924       0.69988004       1.38908365
Cr       7.09223000       0.11713000       1.38207000       1.83570542      -0.67435677       0.18848283
Cr       3.54166000       1.39565000       7.62896000       1.16070731       1.23089858      -2.52968979
Cr       2.17457000       1.69155000       1.23599000       0.72250672      -2.29707436       2.27177724
Cr       0.76542000       1.51992000       8.73957000       0.32267548       0.46424575       0.67234744
Cr       9.78031000       0.02137000       0.03928000       1.28344481      -0.06874574       0.55613558
Cr      -1.98848000       1.38835000       4.41354000      -0.04597941       0.27411862      -0.04076291
Cr       2.89726000       2.75557000       4.34720000       0.77926179      -0.40438221      -1.48665819
O       -2.76103000       1.56660000       8.34165000       0.37946614       0.03667483      -0.78991834
O        8.48719000       1.43111000       0.58675000      -0.97162308       0.71942883      -0.01119496
O        2.37435000       0.06106000       8.37509000      -0.48746661      -1.16250319      -1.35294136
O        3.40024000       0.17761000       0.66357000       0.02958524      -0.21356225      -1.80166407
O       -0.32581000       1.59071000       7.07709000       2.62729834      -0.81242220      -0.67783082
O        5.85865000       1.58625000       1.54819000      -0.26274239      -0.13259703       1.25348242
O        4.97118000       0.04831000       7.12984000      -2.17078111      -0.44500305       0.36996593
O        0.89493000       0.04464000       1.75545000      -0.03052267       1.19791372       0.34533959
O       -2.26444000       2.77417000       5.75567000       0.65841876       1.27127710       0.07072562
O        8.04007000       0.02307000       3.09138000       0.22978012      -1.00090399      -0.27636346
O        2.91466000       1.21054000       5.58916000      -0.74086706       1.66219751       3.08295013
O        3.07641000       1.31458000       2.99174000       0.24534557       0.33923856       0.09635779
Zn       5.73632000       2.55564000       5.46482000      -1.29229381       0.21816054      -1.16096401
Zn       0.25281000       0.18909000       3.62973000      -0.18691641      -0.21192215      -0.83189127
Zn       0.86193000       1.72174000       5.50173000      -0.27472071      -0.65744833      -0.33683910
Zn       5.10332000       1.39922000       3.31127000      -0.48769321      -0.03311281       1.00007006
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.1469393 magmom=26.9162053 free_energy=-159.15969468 stress="-0.053543241310789705 0.001137083880983317 0.003910733915759807 0.001137083880983317 -0.062440737457551604 -0.015418528063195167 0.003910733915759807 -0.015418528063195167 -0.036420778684726644" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.54578000       0.11865000       7.51763000       1.15324475      -1.12405862      -0.04276795
Cr       7.08062000       0.11178000       1.42689000       2.70495076      -0.16837050      -1.42271794
Cr       3.58203000       1.53201000       7.55792000      -1.79474889      -1.08715829      -0.59436471
Cr       2.21442000       1.55449000       1.20762000       0.62962459      -0.60572685       2.02658419
Cr       0.82487000       1.47014000       8.81805000       0.32207167       0.43680863      -0.47401193
Cr       5.70372000       0.05946000       8.83143000       0.48223615       0.27946409       0.61652507
Cr       7.77031000       1.38250000       4.41522000       0.86847713       1.27379327       1.31409464
Cr       3.00626000       2.72406000       4.36388000      -0.17649546       1.67118778       1.40065931
O       -2.82305000       1.53054000       8.23564000       0.89055322       0.20956527       0.38396522
O        8.44350000       1.62142000       0.53474000      -0.53826289      -0.59850754       0.63754469
O        2.34159000       0.01469000       8.26819000      -0.19703340       0.24448418       0.72657960
O        3.53368000       0.00657000       0.60738000      -1.23034182       0.50556967      -0.75727901
O       -0.22147000       1.53589000       7.11700000      -0.19638702       0.32590021      -0.07772794
O        5.89508000       1.59707000       1.69229000      -0.64869671      -0.31551991       0.30247832
O        4.76484000       2.94384000       7.09252000       0.86986451       0.64079145      -0.60143814
O        0.99258000       0.07495000       1.65884000      -0.44612052      -0.02208446       0.53774808
O       -2.36599000       2.77993000       5.85634000      -0.07097732       0.82260429      -1.60325794
O        8.15042000       0.14943000       3.08447000      -0.11560599      -1.99649686      -0.63517144
O        2.73747000       1.26753000       5.82547000       0.04109634       0.44585476      -1.02706600
O        3.03619000       1.34847000       3.08534000       0.64128402      -0.93217864      -1.32672064
Zn       5.64701000       2.48300000       5.29879000      -0.71348590       1.50527108       1.72043065
Zn       0.32322000       0.16666000       3.63962000      -0.47870007       0.24348626      -1.53127249
Zn       0.87487000       1.83094000       5.46754000      -0.76883798      -0.96947134       0.88796979
Zn       5.17957000       1.36744000       3.43320000      -1.22770917      -0.78520795      -0.46078345
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.37799394 magmom=26.884079 free_energy=-159.38994853 stress="-0.04643083335147865 0.0020906927029851717 -0.005727564259062743 0.0020906927029851717 -0.05670418778463804 0.0013432218970499162 -0.005727564259062743 0.0013432218970499162 -0.05268328545316894" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.59821000       0.09796000       7.53189000       2.34747174      -0.82782796      -1.31222056
Cr       7.19679000       0.09474000       1.41074000      -0.11253732      -0.29550994      -1.07108667
Cr       3.52527000       1.57499000       7.46680000      -0.92299012      -0.60693246       1.83641098
Cr       2.26861000       1.42959000       1.30172000       0.29151245       1.28344603      -0.24045787
Cr       0.87308000       1.46277000       8.85153000      -0.61334021       0.27045451      -0.52348484
Cr       5.72145000       0.09846000       8.82008000      -0.11835974       0.01654501       0.36576515
Cr       7.75506000       1.42485000       4.45747000       1.49570395       0.50617464      -1.75521545
Cr       3.07076000       2.76342000       4.41243000      -1.00045220       1.07177437      -0.15679395
O       -2.75627000       1.53761000       8.25973000       0.47549234       0.00989486       0.10748283
O        8.37835000       1.65744000       0.53588000      -0.33834983      -0.64414978       0.10622648
O        2.20147000       0.00131000       8.32621000       0.67928628       0.28776363       0.04409894
O        3.53061000       2.92594000       0.40098000      -0.68247700       0.44604162       1.39731899
O       -0.13691000       1.52741000       7.20274000      -1.02444943       0.04283661      -1.45509495
O        5.85127000       1.55085000       1.72108000       0.79778631       0.03055661       0.61753483
O        4.72403000       0.05524000       7.08215000       0.70787013       0.19454180      -0.79838383
O        0.98733000       0.08325000       1.62713000      -0.11326567      -1.07288772       1.28823052
O       -2.33789000       0.00036000       5.69608000      -0.58677214      -0.76450194       1.39456811
O        8.12627000       2.90655000       3.06950000       0.21707441       0.34532713       1.03448919
O        2.68628000       1.42349000       5.82114000       0.27750436      -0.71054212      -1.32623056
O        3.08326000       1.28614000       3.05757000       0.72361142       0.11666933       0.21751863
Zn       5.54470000       2.50443000       5.24468000       0.57158979       2.05254484       2.83179902
Zn       0.35203000       0.16287000       3.58894000      -0.77412671       0.20252801      -1.12066648
Zn       0.84080000       1.86285000       5.47043000      -1.40910814      -0.85627512       0.70079234
Zn       5.18287000       1.30204000       3.50757000      -0.88867469      -1.09847196      -2.18260086
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.482388 magmom=26.9084286 free_energy=-159.49665023 stress="-0.04155782536431829 -0.005188652325889688 0.017495089958311793 -0.005188652325889688 -0.06965361526388839 0.01810013533683939 0.017495089958311793 0.01810013533683939 -0.059719117048546565" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.50474000       0.02139000       7.46258000      -0.55934571       0.40068750       0.37558975
Cr       7.31199000       0.05322000       1.35807000      -1.51460212      -0.58349724       0.79680299
Cr       3.39773000       1.56824000       7.45205000       1.27059040      -0.02223892       0.31031862
Cr       2.32850000       1.37063000       1.40600000      -1.22056211       0.91244286      -1.45048718
Cr       0.87499000       1.48084000       8.85169000      -1.15590223       0.39160623       0.61940493
Cr       5.74794000       0.13470000       8.83187000       0.63756264      -0.63405039      -0.19179876
Cr       7.82882000       1.48057000       4.42057000      -0.16839467      -1.53067801       1.17800545
Cr       3.06470000       2.86804000       4.43362000      -0.82423167      -0.05134257      -1.53255425
O       -2.67291000       1.56489000       8.36972000       0.23385444      -0.35358503      -0.42376265
O        8.36372000       1.54314000       0.50037000       0.35934259       0.09339704       0.00902481
O        2.15424000       0.03356000       8.42424000       0.86930616      -0.10943714      -1.20041875
O        3.42818000       0.01794000       0.43243000       0.82298278      -0.67242926       1.00025833
O       -0.23446000       1.53149000       7.11611000       0.64680975      -0.22787988       0.02865484
O        5.97323000       1.48627000       1.73027000       0.12624357       0.18303393       0.30222844
O        4.83952000       0.21010000       7.07102000      -0.86443639      -0.32786411       0.25764428
O        0.97163000       2.87908000       1.72033000       0.69080919       0.27361444       0.12592624
O       -2.34030000       0.05406000       5.69946000      -0.34706142      -0.89756386       0.82073808
O        8.06833000       2.82109000       3.20273000       0.87961241       2.59743730      -2.57706195
O        2.77786000       1.44748000       5.59558000      -1.10247166      -0.75660284       2.48597276
O        3.22767000       1.27853000       3.09835000      -0.17693782       1.16455118      -0.73820970
Zn       5.46324000       2.63609000       5.32344000       1.35948081       0.43840743       1.00600110
Zn       0.34017000       0.17219000       3.49163000      -0.78222314      -0.06812504       0.68030094
Zn       0.72820000       1.84553000       5.49973000       0.02661969      -0.60882177      -0.94692380
Zn       5.14667000       1.17539000       3.48636000       0.79295452       0.38893815      -0.93565452
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.94825677 magmom=26.9605569 free_energy=-158.95732437 stress="-0.06308766498510625 0.008206358125132868 0.011736199115557585 0.008206358125132868 -0.06320309587930295 -0.02251868706084667 0.011736199115557585 -0.02251868706084667 -0.06580461585274931" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.41202000       2.91060000       7.40221000      -1.80855144       0.77275554       3.22841568
Cr       7.35611000       2.92923000       1.34089000      -0.53663149       0.17320778      -1.28710331
Cr       3.32389000       1.55558000       7.46539000       2.42263867       0.17215802       1.62845704
Cr       2.33167000       1.35805000       1.44982000       0.10650556       0.39036980      -1.81220497
Cr       4.86893000       1.52072000       0.02825000       0.75805616      -0.33868463       0.60599138
Cr      -4.03814000       0.13515000       8.84076000       0.60815118      -1.42564578       0.21337712
Cr      -1.95358000       1.49913000       4.40003000      -0.98118785       0.73865534       0.85981457
Cr       2.98949000       0.01809000       4.37642000      -0.65086732      -1.26310786       0.40628039
O       -2.62934000       1.52445000       8.44543000       0.26652609      -0.13941686      -1.08904291
O        8.47834000       1.43420000       0.41765000      -0.51650232       1.34955318       1.40287891
O        2.25953000       0.05662000       8.31163000      -0.35241280       0.40224715      -0.29212255
O        3.50608000       2.95363000       0.65692000       0.11913469      -1.07144070      -0.65499924
O       -0.25572000       1.46848000       7.10554000       1.43211436      -0.44839048       0.37989436
O        6.15154000       1.43810000       1.70710000      -1.47730657       0.13902497       0.58061763
O        4.77669000       0.28133000       7.22572000      -0.33400265      -1.43404388      -1.52511416
O        1.07153000       2.75759000       1.75364000      -0.77958955       1.44184418       0.16252984
O       -2.35045000       2.87757000       5.82113000      -0.52928431       0.48539485      -1.79199129
O        8.10578000       0.15043000       3.05715000       1.09808603      -1.44581882       0.47337724
O        2.76622000       1.39322000       5.70859000      -1.66534666       1.38694530      -0.86736748
O        3.28993000       1.49255000       3.07586000      -0.27785361      -0.10395825       0.24260960
Zn       5.43281000       2.82762000       5.46358000       1.05528208      -0.14519908      -0.10471456
Zn       0.28526000       0.18543000       3.42238000      -0.44942483      -0.09584782       1.03788852
Zn       0.58403000       1.78988000       5.46753000       1.24951404      -0.42186023      -1.56556607
Zn       5.15527000       1.03554000       3.41349000       1.24295254       0.88125828      -0.23190576
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.74178084 magmom=27.3492056 free_energy=-158.75323379 stress="-0.06646044961437 0.009214874876047125 0.02068225586980179 0.009214874876047125 -0.06628768657039188 -0.022471544636584927 0.02068225586980179 -0.022471544636584927 -0.05250122707944585" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.41633000       2.87048000       7.47498000       0.26604445      -0.10432361       0.45531294
Cr       7.36302000       2.85895000       1.28646000      -0.32862206       1.67739942       0.00611976
Cr       3.38166000       1.55071000       7.53265000       0.03488458       0.10748158      -0.69356140
Cr       2.33702000       1.37747000       1.40822000       1.03863058       0.85868669      -0.58097120
Cr       4.86116000       1.53250000       0.09646000       2.72003380      -1.80805593      -0.38238421
Cr      -3.93721000       0.05729000       8.85389000      -1.64915678      -0.81255219      -0.18261479
Cr      -1.92877000       1.53584000       4.41951000      -0.70508956      -0.67677860      -1.22512645
Cr       2.86582000       0.08170000       4.34757000      -0.46979758       1.27616636       1.92427558
O       -2.59925000       1.43229000       8.35431000       0.66396449      -0.02954834      -0.62176043
O        8.58110000       1.53385000       0.53047000      -0.75661696      -0.28468230      -0.12371996
O        2.23272000       0.07864000       8.19826000      -0.06427688      -0.26532749       1.37532847
O        3.68251000       2.82435000       0.74837000      -2.23360549       1.62210149       0.07120564
O       -0.07495000       1.33752000       7.28531000      -1.15225601       0.51064743      -2.22653398
O        6.08895000       1.41522000       1.67826000      -0.20614751       0.05928578       0.60279501
O        4.65173000       0.09211000       7.25863000       0.75384994      -0.19004470      -0.53597306
O        1.09327000       2.88346000       1.69394000      -0.15333509      -0.20793749       0.83777434
O       -2.35102000       2.83483000       5.68841000      -0.31601740       1.86907451       1.46503626
O        8.24799000       0.25156000       2.96833000      -1.05806096      -1.48730193       0.29304495
O        2.50248000       1.57572000       5.73321000       0.35451798      -0.04865988      -0.27075624
O        3.20964000       1.67193000       3.09052000       0.64025347      -1.97763166      -0.31409698
Zn       5.45213000       0.06567000       5.58863000       0.80342836      -0.12907523      -1.43571113
Zn       0.21268000       0.19793000       3.42060000       0.79489232      -0.23693186       0.08236733
Zn       0.48641000       1.70721000       5.33996000       1.33001470      -0.38019086       1.06539215
Zn       5.23516000       0.93079000       3.33984000      -0.30753238       0.65819883       0.41455741
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.74540513 magmom=27.422853 free_energy=-158.75433305 stress="-0.06799681018663382 -0.0036705975631223 0.01926712301205987 -0.0036705975631223 -0.0713643972553466 0.01277109774563002 0.01926712301205987 0.01277109774563002 -0.057364322214431364" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.40999000       2.83025000       7.55464000       1.34588103       0.53808127      -1.27241583
Cr       7.34645000       2.88945000       1.24963000      -0.19559209       1.12258395       1.06960469
Cr       3.43866000       1.53266000       7.56188000      -1.63576506      -1.44689560      -0.99954233
Cr       2.39836000       1.44758000       1.35005000      -0.92031938       0.45993391       0.82612495
Cr       4.97065000       1.45518000       0.12525000      -1.45852982      -0.04494298      -2.08935805
Cr       0.12294000       2.89769000       0.00677000      -1.03123593       0.40519897      -0.77048477
Cr      -1.96341000       1.55759000       4.40072000      -0.87446258       0.13129117      -0.45903420
Cr       2.72560000       0.19154000       4.40928000       0.55390704      -0.43085596       0.02104184
O       -2.54671000       1.34484000       8.19894000      -0.32889701       0.08336113       0.90006724
O        8.61400000       1.56241000       0.60588000      -1.21890668      -1.24106538      -0.22943535
O        2.17612000       0.03221000       8.35384000       1.16591437      -0.40447192      -0.13098826
O        3.58840000       2.92094000       0.73528000       0.22614402       0.17426760      -1.02708519
O       -0.08593000       1.33866000       7.24496000      -0.57543951       0.30814154      -0.85977279
O        6.00441000       1.41859000       1.67205000       1.42309610       0.37897335       1.34339048
O        4.69114000       2.86345000       7.25243000       1.09289909       1.49225515      -0.66986995
O        1.07557000       0.04623000       1.65652000       0.72473426      -0.65435313       1.40713031
O       -2.29346000       0.09627000       5.71215000      -0.04637095      -0.60464747       0.84535947
O        8.14784000       0.04700000       3.00337000      -0.43930409       0.02579516       0.52082390
O        2.35944000       1.74867000       5.65619000       0.99004147      -1.16642420       1.75446200
O        3.15087000       1.54087000       3.13590000       0.73174478       0.98076642      -0.79485958
Zn       5.50708000       0.24656000       5.61760000       0.73693598      -0.20540958      -1.24545320
Zn       0.18950000       0.19972000       3.43585000       0.14036038      -0.44580535      -1.36181491
Zn       0.44336000       1.61010000       5.24745000       0.76776065       0.10028901       2.06651040
Zn       5.30373000       0.86661000       3.31359000      -1.17459609       0.44393297       1.15559915
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.46497553 magmom=27.4288833 free_energy=-158.47124059 stress="-0.059094441649463376 0.01070983395166017 0.00844836686809305 0.01070983395166017 -0.07204034120930296 0.020047878182095618 0.00844836686809305 0.020047878182095618 -0.07732995377134891" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.34260000       2.82969000       7.54954000      -1.78129645       1.52080084      -0.67503788
Cr       7.32679000       0.02341000       1.30072000       0.46159714      -1.38421210       1.15280904
Cr       3.41485000       1.44612000       7.52531000       1.56585146       0.15650049      -0.02491619
Cr       2.42312000       1.54855000       1.34947000      -1.08050668      -0.79813372      -0.19782789
Cr       5.01980000       1.36504000       0.04696000      -0.98932968       1.01502082      -0.40465405
Cr       0.06278000       2.80025000       0.00031000       0.66914611       0.60589626       0.53981968
Cr       7.81447000       1.56391000       4.38067000      -0.40320993      -1.54347372       2.35486438
Cr       2.61456000       0.28379000       4.48764000       1.56109252      -1.94347928      -0.46921525
O       -2.62014000       1.32118000       8.25656000       0.49920951       0.71769317       0.63107482
O        8.52200000       1.36819000       0.54921000      -0.13332579       0.83123266      -0.04756569
O        2.31857000       2.86029000       8.47838000       0.13979825      -0.00646987      -2.18679390
O        3.53597000       0.08737000       0.52321000       0.34521709      -0.82736814       0.73069672
O       -0.19296000       1.40141000       7.10771000       1.73988676      -0.52642366       0.10095560
O        6.11534000       1.48648000       1.74886000      -1.19275640      -0.24939106       0.08473785
O        4.85122000       2.92399000       7.24141000      -1.50143194      -0.55244507      -1.31982420
O        1.13928000       0.02690000       1.70352000      -0.44745309       0.16924843       0.42417331
O       -2.19333000       0.21498000       5.82240000      -0.69365256      -1.51239227      -0.73852958
O        7.90680000       2.86158000       3.12023000       1.51321840       2.96095555      -1.43083054
O        2.50419000       1.71237000       5.80974000      -0.35619454       0.18303431       0.34087412
O        3.15473000       1.52472000       3.10653000       0.81789655       1.14234254       0.32617864
Zn       5.59957000       0.41476000       5.56215000       0.60565833      -0.56916642       0.46418794
Zn       0.18925000       0.17686000       3.40177000      -0.58170438      -0.66912715      -0.91944981
Zn       0.42800000       1.51890000       5.24840000       0.56000371       0.57072956       1.40823418
Zn       5.31517000       0.82914000       3.35738000      -1.31771439       0.70862782      -0.14396127
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.20164839 magmom=27.4225306 free_energy=-158.2123239 stress="-0.0630065845484593 0.00965879494126744 0.0004883908177422333 0.00965879494126744 -0.0633854955761941 -0.008271344512181762 0.0004883908177422333 -0.008271344512181762 -0.09236600519492488" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.35036000       2.91458000       7.48077000      -0.35662454      -0.02408847       1.22431700
Cr       7.32416000       0.05155000       1.41323000      -1.33313176      -1.20378827      -2.09964032
Cr       3.47667000       1.35189000       7.48402000       1.56894024       0.22206889       1.12592573
Cr       2.39368000       1.60582000       1.37134000       0.80158313      -1.56510313      -0.18084049
Cr       0.96275000       1.32725000       8.78233000       0.68033149       1.08565029       0.70393887
Cr       0.01196000       2.75126000       0.01294000      -0.11798122       1.53966284      -0.00579961
Cr       7.71029000       1.52269000       4.46247000       0.95583014       1.82193933      -0.10816122
Cr       2.60810000       0.29017000       4.55448000       1.89556360      -1.81952481      -1.46227197
O       -2.68411000       1.43742000       8.47153000       1.43462222      -0.41749260      -1.69632944
O        8.48258000       1.27802000       0.44581000       0.46786039       0.72789665       1.05808753
O        2.41345000       2.77271000       8.29786000      -0.46403887       0.66954681       0.57443855
O        3.61584000       0.02246000       0.39008000      -0.97068780      -0.32864248       1.63667750
O       -0.05829000       1.41068000       7.11681000      -0.83548987       0.32559383      -0.51344662
O        6.03146000       1.50742000       1.73409000      -0.48230933      -0.53172654       0.13572213
O        4.81178000       2.90982000       7.11585000       0.33871317      -0.86457972      -0.49037265
O        1.12914000       0.01156000       1.73018000      -0.64003162       0.85602277       0.00108870
O       -2.17480000       0.02319000       5.76805000      -0.73976550       0.15691304       0.23592097
O        7.90872000       0.17810000       3.16851000       1.55006082      -1.74333827      -0.13216673
O        2.62535000       1.63542000       5.88983000      -1.43328783       1.03650266      -1.58707338
O        3.21584000       1.70075000       3.14961000       0.14116267      -0.06982418       0.57997599
Zn       5.72070000       0.56187000       5.51882000      -0.85966970      -1.11411966       2.02761295
Zn       0.16455000       0.11801000       3.33536000      -0.55898816      -0.27936381       0.87554009
Zn       0.43983000       1.45199000       5.30209000       0.56968770       0.55274948      -0.22362366
Zn       5.25054000       0.82967000       3.40769000      -1.61234935       0.96704534      -1.67951994
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.4992456 magmom=27.4260815 free_energy=-157.50693404 stress="-0.07047747332851358 -0.008561958164856028 0.01105222818140875 -0.008561958164856028 -0.07034163859770136 -0.014494943746216972 0.01105222818140875 -0.014494943746216972 -0.07363275645046786" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.38991000       0.05753000       7.45620000       0.63729049      -1.20439323       3.01629725
Cr       7.24510000       0.00843000       1.45669000      -0.34126594      -0.51104785      -1.31529141
Cr       3.62596000       1.27315000       7.47060000      -2.53914501       0.89427319      -0.71240589
Cr       2.39493000       1.58376000       1.41185000       0.00021593      -0.39963799      -0.04532890
Cr       0.99554000       1.35260000       8.69917000      -0.22257033       0.19708100       1.75799058
Cr       9.83210000       2.79257000       0.02446000       1.57107051       0.85111830      -0.81261923
Cr       7.66692000       1.53763000       4.53727000       2.41890893      -0.35015243      -3.29349651
Cr       2.74435000       0.20497000       4.54595000       0.31154538       0.99606871      -0.98791037
O       -2.57226000       1.51903000       8.42649000       0.28316105      -0.28782753      -1.47023197
O        8.58681000       1.33087000       0.47061000      -1.22551303      -0.26011323       0.64067935
O        2.34241000       2.82873000       8.20031000       0.78648597      -0.10089358       0.73846369
O        3.64203000       2.82703000       0.49635000      -0.09129777       1.29704845      -0.24298314
O       -0.05368000       1.45259000       7.15616000      -1.62374731       0.54141403      -1.82532066
O        5.84330000       1.41626000       1.62462000       0.82349980      -0.30859436       1.34580772
O        4.80412000       2.73045000       6.99723000       1.42898861       0.40230796       0.25931986
O        1.03317000       0.10091000       1.65185000       0.53636476      -0.30851190       0.84363468
O       -2.24065000       2.87094000       5.78141000      -0.50594240       2.27663964       1.52014370
O        8.13906000       0.23264000       3.17400000      -1.88585364      -1.14891784      -0.52196544
O        2.55311000       1.67752000       5.70603000      -0.12272333      -0.59139357       2.79417567
O        3.20339000       1.83857000       3.28242000       0.58076712      -1.97709839      -2.19657769
Zn       5.80662000       0.66900000       5.56118000      -2.41514610      -1.14327669       1.09270978
Zn       0.11536000       0.03235000       3.32047000       1.34310345      -0.14372962       1.11305211
Zn       0.48390000       1.40727000       5.33218000       0.81815994       0.44464159      -0.70147029
Zn       5.08879000       0.88377000       3.39389000      -0.56635709       0.83499536      -0.99667287
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.36795486 magmom=27.414446 free_energy=-158.37596123 stress="-0.08506331535530044 -0.005092658015397749 0.0021335634571256878 -0.005092658015397749 -0.05685598331506999 0.009713513346755236 0.0021335634571256878 0.009713513346755236 -0.043679709316352545" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.39305000       0.10182000       7.58152000       0.46147620      -0.78547285      -0.29234226
Cr       7.12588000       2.88599000       1.42388000       1.75654135      -1.04428410      -2.29118319
Cr       3.66130000       1.24115000       7.40836000      -1.51321177       0.38041787       1.01426511
Cr       2.39360000       1.53982000       1.44731000      -1.20382305       0.15086358      -3.43794084
Cr       1.00476000       1.40807000       8.70221000      -1.43067736       0.20081503      -0.08971789
Cr      -4.05163000       2.89494000       8.85455000       0.69301753      -0.44874222      -0.38451365
Cr       7.77358000       1.56108000       4.47939000       0.72938579       0.39666952      -0.40270845
Cr       2.93032000       0.13590000       4.48082000      -1.60868350      -0.11635801       1.46722853
O       -2.46391000       1.55422000       8.17013000      -1.77443175       0.52022749       2.53496912
O        8.53330000       1.34997000       0.59185000      -1.15552201      -0.20937254      -0.09977794
O        2.33195000       2.90264000       8.29603000       0.13459919      -0.48702966       0.05836889
O        3.67240000       2.86265000       0.57354000      -0.17326177       1.11737318      -0.19120802
O       -0.26896000       1.57518000       7.03822000       2.14415170      -0.19254493       0.23430390
O        5.84886000       1.28713000       1.64042000      -0.23544859       1.13986562       1.05869498
O        5.00565000       2.59667000       7.05348000      -0.30093673       0.25238024      -0.30200241
O        1.04411000       0.12278000       1.61709000       0.76083232      -0.64496586       1.66662124
O       -2.30655000       0.17134000       5.91460000       0.46886731      -0.80004720      -1.86384704
O        8.00718000       0.01068000       3.06879000       0.17420064       0.30405358       1.61650085
O        2.52488000       1.63501000       5.82506000       0.46680171      -0.54653971      -0.78120343
O        3.12580000       1.64813000       3.12851000      -0.01351270      -0.05083784       1.10953168
Zn       5.77352000       0.73553000       5.65143000      -1.58727786      -0.10850626      -0.42466473
Zn       0.12462000       2.88812000       3.37746000       0.19950815       0.19917547      -0.10114750
Zn       0.56512000       1.38072000       5.31308000       0.36858978       0.30736354      -0.11016222
Zn       4.88673000       0.98693000       3.34118000       2.63881544       0.46549606       0.01193525
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.23188171 magmom=27.4272423 free_energy=-158.2387159 stress="-0.06594697660563942 -0.00897276425917499 -0.004862680642605967 -0.00897276425917499 -0.06972677852721293 0.026182908728910097 -0.004862680642605967 0.026182908728910097 -0.0646824696507268" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.37085000       0.10807000       7.66405000      -0.64092183       0.60873726      -3.15564679
Cr       7.10277000       2.77616000       1.31792000       2.24436603       0.87349117       0.83103647
Cr       3.60183000       1.23791000       7.40421000       0.30338381       0.34001321       2.93872693
Cr       2.33642000       1.51467000       1.33469000      -0.00148275       0.03842781      -0.07014041
Cr       0.94177000       1.47159000       8.72353000       0.45185401      -0.01561759       0.78672842
Cr      -3.98015000       0.00681000       8.83869000      -1.08627761       0.05561554       1.95127911
Cr      -1.94455000       1.58730000       4.40698000      -0.65709987      -1.31852243       1.30822630
Cr       2.99823000       0.07296000       4.48815000      -1.34633129      -2.28523176       0.83478428
O       -2.61900000       1.63331000       8.32673000       1.69970729      -0.68754145       0.26101314
O        8.37773000       1.30977000       0.61031000      -0.03761379      -0.47605704      -0.33889785
O        2.34006000       2.89728000       8.36807000      -0.84045260      -0.46980043      -1.60044695
O        3.66815000       0.09360000       0.56799000      -1.00551628      -0.25412027       0.22871115
O       -0.16840000       1.64461000       7.07141000       0.51072850      -0.52844931       0.23581712
O        5.88697000       1.32306000       1.73620000      -0.78543352      -0.13298719      -0.59046231
O        5.07949000       2.56494000       7.16598000      -1.25674281       0.16083937      -1.95134847
O        1.13274000       0.02534000       1.73582000      -0.72664608       0.26996438       0.16561288
O       -2.21424000       0.26094000       5.75185000      -0.20767455      -1.47871916       1.47712549
O        7.76988000       2.87363000       3.14880000       1.09617981       2.42889981      -1.72153911
O        2.67204000       1.47872000       5.80594000      -0.86736850       0.58511819      -1.23720875
O        2.95425000       1.43304000       3.13083000       0.25817092       1.38769443      -0.05623975
Zn       5.66751000       0.78834000       5.69362000       0.48448379      -0.26737743      -0.79670358
Zn       0.16036000       2.80277000       3.44106000      -0.22014655       0.50857052      -0.67734576
Zn       0.65176000       1.36960000       5.27464000       0.14449005       0.12394531       0.82075673
Zn       4.82929000       1.10019000       3.30985000       2.48634379       0.53310707       0.35616170
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.23433445 magmom=27.4185893 free_energy=-158.24332771 stress="-0.058190871792553875 -0.016045896904402016 -0.016645752274604655 -0.016045896904402016 -0.07182481571385067 0.003335718759478231 -0.016645752274604655 0.003335718759478231 -0.08258546930608164" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.36565000       0.13520000       7.55246000       0.64794187      -0.33581913      -0.69196112
Cr       7.18755000       2.73152000       1.27061000      -0.67150585       1.18568893       0.58284087
Cr       3.53413000       1.25836000       7.51959000      -0.51631918       0.24082912      -0.51226147
Cr       2.28634000       1.49756000       1.26249000       0.83859389       0.69022592       4.08877134
Cr       0.89882000       1.52034000       8.79147000       0.18021795      -0.69670948       1.01374061
Cr       0.08277000       0.04972000       0.05432000      -1.67597402      -0.76762863      -0.24214812
Cr      -1.86989000       1.56244000       4.39275000      -1.41008735       0.35102840       0.50548857
Cr       2.95491000       2.88317000       4.52158000      -0.04207207       0.46740469      -1.67290310
O       -2.63291000       1.60641000       8.49258000       0.70475793       0.11160279      -3.49208613
O        8.31171000       1.20289000       0.51583000       0.52634956       0.49217867       0.53195100
O        2.23145000       2.82770000       8.21603000       1.06698627       0.06349434       0.12621781
O        3.53253000       0.19975000       0.54541000      -0.13764410      -1.26720436       0.06117329
O        0.00467000       1.61015000       7.17592000      -1.92991644       0.10861798      -2.31191489
O        5.85051000       1.36003000       1.64269000       0.45214681      -0.66839876       0.75426535
O        4.93674000       2.61045000       7.11882000       0.10266477       0.49613510      -0.08360269
O        1.07062000       2.95382000       1.77142000      -0.47196750       0.57329707       0.04784821
O       -2.08346000       0.09333000       5.76178000      -0.83493175       0.15524107      -0.00215860
O        7.73972000       0.12121000       3.09197000       1.32459466      -1.16987659      -0.03346165
O        2.81427000       1.40354000       5.69115000      -0.79400423      -0.17943200       2.36229042
O        2.82290000       1.45180000       3.20735000       1.29009266      -0.51419099      -1.26617113
Zn       5.59141000       0.82511000       5.66995000       0.60259749      -0.30061170      -0.72400535
Zn       0.18339000       2.75671000       3.47659000       0.06599976       0.76745498      -0.76720340
Zn       0.72719000       1.36407000       5.26835000       0.10754445      -0.05243475       1.38214598
Zn       4.90225000       1.21653000       3.31673000       0.57393442       0.24910732       0.34314423
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.63323748 magmom=27.4233208 free_energy=-158.64411594 stress="-0.061217020406293524 -0.0030282182170261766 -0.013911023722759843 -0.0030282182170261766 -0.057727364891779605 -0.008861025049105499 -0.013911023722759843 -0.008861025049105499 -0.07579572215288188" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.32642000       0.13966000       7.38240000      -1.02808191      -1.04264668       2.37890489
Cr       7.24698000       2.76529000       1.28544000      -0.87522167       0.06472622       0.41459266
Cr       3.44377000       1.29647000       7.60626000       1.52420613      -0.09749436      -1.05195347
Cr       2.27033000       1.51447000       1.38806000      -0.97831438       0.42408558      -2.92449822
Cr       4.90446000       1.52955000       0.02402000      -1.46193331      -0.56177382      -1.74948001
Cr       0.00712000       0.04166000       0.10114000       0.63455479      -1.42488870      -3.48350472
Cr      -1.88829000       1.54345000       4.40411000      -0.90000228      -0.77489695      -0.25836740
Cr       2.88607000       2.75155000       4.48541000       0.35012991       1.56985251       0.56212513
O       -2.56689000       1.56931000       8.17998000      -0.09506842       0.49571002       0.69921604
O        8.39497000       1.19230000       0.49772000      -0.93259950       1.62343874       1.48798518
O        2.24972000       2.75733000       8.11433000       0.28097623       0.23214771       1.50153535
O        3.41361000       0.09037000       0.51830000       0.47419769       0.23784298       0.69490201
O       -0.10373000       1.58086000       7.04566000       0.79437812       0.28450935      -0.06284701
O        5.91743000       1.28892000       1.60393000       0.63188900      -0.03947632       1.73435054
O        4.78517000       2.78061000       7.14750000       0.37958238       0.15135265      -0.06398175
O        0.92294000       0.07974000       1.71636000       1.34740639      -0.25061934       1.80239790
O       -2.07368000       2.90667000       5.71074000      -1.44412951       1.69288916      -0.86556973
O        7.93250000       0.12075000       3.06862000       0.91000996      -1.25596154      -0.24924723
O        2.86592000       1.30677000       5.85328000      -1.46423910      -0.28754468      -2.27124794
O        2.91880000       1.39647000       3.11891000       1.56615271      -1.01421938       0.90465872
Zn       5.54945000       0.84676000       5.59635000       0.26672599      -0.64198342       0.57192396
Zn       0.20084000       2.75060000       3.48843000      -0.18520563       0.69218975      -0.39018766
Zn       0.80337000       1.35384000       5.32061000      -0.16066726      -0.11129764       0.85737824
Zn       5.01284000       1.34666000       3.35387000       0.36525365       0.03405817      -0.23908546
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.77185509 magmom=27.4069647 free_energy=-158.78041828 stress="-0.07985179819071293 0.01014315626568404 0.020723890386954276 0.01014315626568404 -0.07504693478173614 0.006375623422153983 0.020723890386954276 0.006375623422153983 -0.04421755019407658" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.34676000       0.08566000       7.30055000      -2.24794884       0.08793267       1.14605829
Cr       7.26245000       2.81267000       1.35365000       0.45070324      -0.22625053       0.30544415
Cr       3.42111000       1.33799000       7.60954000      -0.01119267       0.77692949      -0.19576055
Cr       2.21920000       1.55765000       1.42791000       0.91870794      -0.31650577      -1.31395479
Cr       4.79027000       1.49810000       0.03596000       1.03690912      -0.84779213      -0.06901818
Cr       5.75950000       2.92589000       8.84540000       1.86780224       0.32624948       0.50064396
Cr      -1.97088000       1.48116000       4.39187000       0.31668520       0.22827816      -1.92559470
Cr       2.84138000       2.69250000       4.44867000       1.05537119      -0.44265813      -0.91658476
O       -2.57169000       1.60182000       7.95900000      -0.43168013      -0.10490460       1.14361811
O        8.45305000       1.41624000       0.66926000      -0.58540615      -1.00459005      -1.00798000
O        2.26036000       2.75016000       8.32172000      -0.04732869       0.75381199       0.24229530
O        3.45483000       2.94919000       0.54491000      -0.48103406       1.18609734      -0.03876086
O       -0.13739000       1.58449000       7.00325000       1.07486830      -0.32706842       0.40575040
O        6.03721000       1.25224000       1.73503000      -1.23240213       1.20240251       0.09105627
O        4.71501000       0.01978000       7.24755000       0.18425197      -1.33231349      -2.15912536
O        0.96344000       0.13291000       1.74035000       0.15176742      -0.62804256      -0.13718683
O       -2.24131000       0.07069000       5.53893000      -0.69672686      -1.09970284       2.54025279
O        8.23480000       2.83779000       3.05155000      -1.07990175       1.05240450      -0.39119448
O        2.72774000       1.17277000       5.73177000       0.70292653       0.74579655       1.65971684
O        3.21187000       1.18817000       3.13334000      -0.41854447       0.70087711      -0.59967803
Zn       5.52363000       0.83506000       5.52574000       0.47932317      -1.13072036       1.40936009
Zn       0.21183000       2.77754000       3.50272000       0.71887520       0.27572546       0.23718924
Zn       0.87219000       1.33602000       5.39845000      -1.69209258      -0.03623342      -0.48474634
Zn       5.14714000       1.49235000       3.40196000      -0.03393320       0.16027703      -0.44180056
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.53155636 magmom=27.3640479 free_energy=-158.54721577 stress="-0.06123254740230448 -0.004266543008589631 0.0022499889482846215 -0.004266543008589631 -0.0490252187120168 0.015698224099313984 0.0022499889482846215 0.015698224099313984 -0.06343710701461261" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.48568000       0.02832000       7.28284000       0.89363107       0.58813542       2.21574577
Cr       7.27723000       2.85678000       1.44998000      -0.75482598       0.77809861      -2.15715077
Cr       3.41420000       1.41072000       7.58576000      -0.05894905       0.30370098       0.74416928
Cr       2.21725000       1.58077000       1.40052000       1.94127878      -1.20659379      -0.58591854
Cr       4.74914000       1.43351000       0.04178000       2.69625290       0.47370776       1.41194270
Cr       5.79289000       2.86682000       8.73928000       0.34109655       1.36786621       0.97028432
Cr       7.82254000       1.40875000       4.29971000       0.23456466      -0.23678096       1.01481646
Cr       2.87620000       2.62657000       4.37569000       0.92139677       0.12342796       0.29242670
O       -2.70905000       1.61648000       8.00814000       0.64390849      -1.14667326       0.46381976
O        8.48369000       1.49684000       0.61816000      -0.76017656      -1.15035218      -0.57458561
O        2.17089000       2.88324000       8.59565000       0.06982152       0.12834020      -1.99886559
O        3.51005000       0.00945000       0.51528000      -0.97497741      -0.34519281      -0.19709832
O       -0.03822000       1.54375000       7.16378000      -1.29192929      -0.24451017      -1.65608093
O        5.97298000       1.41157000       1.75468000       0.04669850      -0.20350290       0.11691701
O        4.72597000       0.00960000       7.12576000      -0.52643981      -0.48254244      -0.48659421
O        1.04213000       0.06687000       1.63044000      -1.42717198       0.31959026       0.93362847
O       -2.43834000       0.06945000       5.68913000       0.11384317      -0.83492638      -1.50142618
O        8.25565000       2.76353000       3.01637000       0.25071691       1.29081113       1.21355544
O        2.74774000       1.16867000       5.75897000      -0.08668452       0.15942291       0.20783258
O        3.32604000       1.11536000       3.11423000      -0.61685286       0.87300823      -0.72738889
Zn       5.51381000       0.76386000       5.50889000       0.06662538      -0.87104359       0.87735747
Zn       0.26396000       2.81853000       3.54517000       0.45492990       0.15373828      -0.48580175
Zn       0.85326000       1.31657000       5.43674000      -1.12268907      -0.02183727      -0.07796571
Zn       5.27902000       1.65059000       3.45050000      -1.05406807       0.18410781      -0.01361947
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.38891228 magmom=26.8443273 free_energy=-158.40043734 stress="-0.04924729463384765 -0.00030573314055438755 0.00629766126843236 -0.00030573314055438755 -0.0618674760966778 -0.003918973775104034 0.00629766126843236 -0.003918973775104034 -0.06182943716313652" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.59010000       2.95625000       7.36225000       1.58622985      -0.42492332       0.66160411
Cr       7.24126000       2.94386000       1.44947000       0.56457113       0.77598623      -1.81750043
Cr       3.39953000       1.49786000       7.59047000      -0.46165816      -1.11048748      -0.61626484
Cr       2.31048000       1.53440000       1.35125000      -1.58351541      -0.99233474      -1.20243897
Cr       4.85353000       1.39521000       0.10049000      -0.92807818       1.39260861      -1.12467306
Cr       5.83713000       2.88148000       8.68686000      -2.33810932       0.51850669       1.02857291
Cr       7.76899000       1.33124000       4.26436000       0.06262607       1.84732311       3.25719460
Cr       2.99118000       2.56877000       4.30688000      -0.17361440       2.34552995       1.62703792
O       -2.80865000       1.43914000       8.22378000       1.38210819      -0.17703542      -0.69383112
O        8.47330000       1.40613000       0.38633000       0.20255755       0.35749721       1.62102575
O        2.13803000       0.08315000       8.49689000       1.36998372      -1.23206607      -1.11790650
O        3.40984000       2.94691000       0.43844000       0.04286383      -0.11973392       0.56325454
O       -0.18181000       1.44185000       7.17967000      -0.37965148       0.02921644      -0.84793287
O        5.93081000       1.55661000       1.70288000       0.12934368      -0.66432842       1.48291820
O        4.65506000       2.84298000       7.05679000       0.66543815       1.01388931       0.48056527
O        0.94849000       0.00709000       1.56201000       0.65582014       0.04035096       1.77863725
O       -2.50890000       2.82816000       5.66241000       0.72016242       0.16441394      -0.02066019
O        8.16150000       2.90735000       3.15225000       0.97792150      -1.83513806      -2.20643680
O        2.82027000       1.23733000       5.78340000      -1.41149233      -0.38812088      -1.29001184
O        3.16858000       1.22705000       3.00488000       0.55987014      -0.94443506      -0.19271316
Zn       5.50431000       0.63631000       5.51300000      -0.30249007      -0.63775496      -0.31299075
Zn       0.35900000       2.86643000       3.58689000      -0.44238748      -0.11510288      -1.19026964
Zn       0.75879000       1.29851000       5.45720000       0.28505166       0.19235097       0.46327528
Zn       5.37636000       1.83627000       3.51813000      -1.18355120      -0.03621220      -0.33045567
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.61768516 magmom=27.2167332 free_energy=-158.62974371 stress="-0.06769751632366348 -0.009338107850137967 0.01688690888928992 -0.009338107850137967 -0.07306383398076857 -0.002103611291192797 0.01688690888928992 -0.002103611291192797 -0.054845927814202694" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.59758000       2.89513000       7.47023000       0.71650956      -1.66072491      -0.82603378
Cr       7.22137000       0.10315000       1.35241000       1.02067450      -1.12695484      -0.07368889
Cr       3.36737000       1.51564000       7.54712000       0.88213937      -1.10774923      -1.94485179
Cr       2.31813000       1.42749000       1.25728000      -2.26905466      -0.36768522       0.77416805
Cr       4.92615000       1.42808000       0.09875000      -1.65879143       0.37737236      -1.23818394
Cr       5.77101000       2.92083000       8.71747000      -0.42216137      -1.17300113       2.68382338
Cr       7.74323000       1.30954000       4.37592000       1.61264749      -0.73972065      -1.16290031
Cr       3.09642000       2.61924000       4.30376000      -1.07610706       2.53926164      -0.19174010
O       -2.71901000       1.27374000       8.33189000      -0.28844508       1.88936143      -1.02468076
O        8.46711000       1.37909000       0.40663000      -0.45096178       1.30429882       0.70344630
O        2.26452000       0.05779000       8.22486000      -0.47281575      -0.12255110       0.76816036
O        3.36469000       2.89202000       0.44213000       0.69331799      -0.45499619       0.21849096
O       -0.41667000       1.36115000       7.09077000       1.70656658       0.57174327       0.04547900
O        5.95837000       1.57466000       1.76113000       0.07837695       0.39780443       0.43146174
O        4.67721000       2.89019000       7.14499000       0.02454791       1.04898644      -1.20654318
O        0.95568000       2.91570000       1.69422000       0.61495565      -0.29707837      -0.37846560
O       -2.38120000       2.71146000       5.61956000      -0.49230651       1.65243287       2.09578066
O        8.14084000       2.83323000       3.05003000      -0.01076924      -0.13165648       0.19587116
O        2.69826000       1.27656000       5.59446000      -0.09742189      -0.79304352       1.89654770
O        3.05255000       1.26217000       2.97313000       1.13870093      -0.75506650       0.49009687
Zn       5.48056000       0.47906000       5.49431000       0.16535269      -0.33142521      -0.06429918
Zn       0.43900000       2.90391000       3.57800000      -1.00925349      -0.32513926      -1.20949560
Zn       0.66985000       1.29277000       5.48719000       0.21538391       0.27207491       0.05663505
Zn       5.41720000       2.01732000       3.58436000      -0.62108526      -0.66654355      -1.03907809
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.86053502 magmom=27.1405822 free_energy=-158.87678681 stress="-0.06115745657995811 0.0016144596709371732 0.017102839227748644 0.0016144596709371732 -0.06357619902051688 0.0008632845855092883 0.017102839227748644 0.0008632845855092883 -0.051481733124288526" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.55543000       2.77710000       7.52004000       0.64150046       1.34526933       0.50768072
Cr       7.25425000       0.15688000       1.28302000      -0.63612588      -1.69353641       0.84325061
Cr       3.37435000       1.46986000       7.39493000       0.62388877       0.67713353       0.73861660
Cr       2.21640000       1.30928000       1.22812000       2.38519294       0.34121017       1.43158874
Cr       4.90506000       1.48581000       0.02101000      -0.21869320      -0.78624166      -0.41022410
Cr       9.73887000       2.91281000       0.02532000       1.24769629       0.43139644      -0.21463318
Cr       7.80142000       1.27642000       4.45311000       0.94546622       0.61863953      -1.17015364
Cr       3.10953000       2.77149000       4.30373000      -1.59393066      -0.96071378       0.89926651
O       -2.72700000       1.38808000       8.28567000      -0.43764867      -0.91046019       0.08344042
O        8.43097000       1.53184000       0.54201000      -0.68155638       0.39365023      -0.53473825
O        2.23587000       2.94517000       8.16790000      -0.09025234       1.00386490       0.55110118
O        3.50688000       2.79066000       0.49450000      -1.34327150       0.28711698       0.33578388
O       -0.35680000       1.35162000       7.12043000       1.23503421      -0.55170224       0.46175540
O        5.99032000       1.60939000       1.73030000      -0.35941238       0.35684485       0.23716513
O        4.73848000       0.13669000       7.15685000      -0.36719969      -1.03069703      -0.06792433
O        1.07405000       2.80757000       1.68065000      -1.38847957      -0.21728901       0.30078801
O       -2.26233000       2.84919000       5.80244000      -1.26941971      -0.70068860      -1.22888899
O        8.08002000       2.72057000       2.98565000       0.39222547       0.86012330       1.56011911
O        2.63287000       1.25217000       5.63946000      -0.00875723       0.53964915       0.12418484
O        3.11640000       1.22809000       3.05907000       0.21750256       1.20807695      -1.56375073
Zn       5.46639000       0.32580000       5.46086000       1.10062110       0.73114047       0.90248808
Zn       0.46477000       2.91974000       3.52677000      -1.15146762      -0.38129100      -0.32591884
Zn       0.59793000       1.30376000       5.50036000       0.66822166       0.19461169      -0.70101953
Zn       5.42687000       2.14620000       3.60526000       0.08886515      -1.75610759      -2.75997765
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.15103478 magmom=26.8336729 free_energy=-158.16390284 stress="-0.05933072172313651 0.010810842571995168 -0.002703191704193915 0.010810842571995168 -0.06496082425546276 -0.00892311239872013 -0.002703191704193915 -0.00892311239872013 -0.0723468711034633" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.48428000       2.72247000       7.56068000      -0.77751277       1.15320076      -0.13889652
Cr       7.25460000       0.11708000       1.29252000      -1.76461675       0.91967464       1.03710052
Cr       3.42605000       1.46474000       7.28597000      -0.06292613       1.53684937       3.42174848
Cr       2.22768000       1.21104000       1.30398000       1.40392194       0.81699356       0.07197178
Cr       0.82607000       1.50716000       8.79576000       1.99934952      -0.42162351       3.13927162
Cr       9.71575000       2.92823000       0.16873000       0.79580017       1.07440208      -3.07460233
Cr      -1.95186000       1.26972000       4.45886000      -0.26838049       1.85679953       0.64446293
Cr       3.00973000       2.88817000       4.32314000      -0.35816768      -0.83149025      -0.38451363
O       -2.83499000       1.39036000       8.28450000       1.35255797      -1.08258190       0.33475054
O        8.32411000       1.70072000       0.55419000      -0.31326144      -2.09608694      -0.11558822
O        2.11380000       0.05403000       8.27600000       1.15380949       0.19832426      -0.58168667
O        3.50298000       2.75481000       0.56894000      -1.02034023       0.41054846      -0.12935082
O       -0.11176000       1.27034000       7.28581000      -2.12085793      -0.40031225      -3.35060667
O        5.94691000       1.68455000       1.62359000       0.01363418      -0.47441448       1.41879236
O        4.73645000       0.13138000       7.23930000       0.06390657      -1.05447364      -1.15293933
O        0.98533000       2.68307000       1.63140000       0.54124770       0.24368354       2.53009389
O       -2.28626000       2.89013000       5.79516000      -0.24246121      -1.17887024       0.36946072
O        8.04429000       2.80162000       3.20972000       0.41246020      -0.18801991      -2.15036244
O        2.62688000       1.31898000       5.65605000      -0.78635287       0.67799148      -1.16159344
O        3.21312000       1.37909000       3.00534000      -0.11241812       0.09652639      -0.07375623
Zn       5.50255000       0.21928000       5.45767000       0.96876799       0.57857741       1.21857861
Zn       0.42871000       2.91226000       3.47723000      -1.10091586      -0.40386017       0.33682687
Zn       0.55547000       1.32715000       5.46058000       0.67928647       0.11223282      -0.29431896
Zn       5.43758000       2.17741000       3.50050000      -0.45653073      -1.54407101      -1.91484306
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.54708529 magmom=27.3798978 free_energy=-158.55715715 stress="-0.06741880621505073 -0.004803485296244812 0.018019190322215942 -0.004803485296244812 -0.07173240475985355 -0.012967386816333703 0.018019190322215942 -0.012967386816333703 -0.07770621971617277" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.44656000       2.73125000       7.58656000      -1.80517266      -0.51640728      -0.47231822
Cr       7.16294000       0.10249000       1.37026000       1.14645895       0.44914159      -0.99016736
Cr       3.48258000       1.53520000       7.33982000      -1.98599449      -1.38880572       1.55085668
Cr       2.32548000       1.16462000       1.42112000      -2.07937013       1.69803349      -0.71111478
Cr       0.89140000       1.50136000       8.84012000      -1.99032518       0.41205160      -0.56514707
Cr       9.74636000       0.02010000       0.15677000      -0.14657282      -1.25548531      -0.44950903
Cr      -1.84986000       1.35891000       4.48835000      -1.17845190      -0.06081494       0.12050943
Cr       2.85779000       0.01475000       4.30837000       0.97801188       1.08019293      -1.17965937
O       -2.75404000       1.20920000       8.39241000       1.50442583       0.35410419      -0.44040819
O        8.24726000       1.56163000       0.51325000       0.46597852       0.51905270       0.26380137
O        2.17690000       0.18221000       8.34068000       1.66236766      -0.91504987      -1.10911401
O        3.32028000       2.75413000       0.58632000       1.69066652      -1.41842778      -0.42168013
O       -0.17613000       1.15436000       7.12395000      -0.14621027       1.01480977       0.58546603
O        5.90247000       1.65797000       1.66227000       0.53120293      -1.12467016      -0.41256668
O        4.73164000       2.90015000       7.23642000       0.83891711       2.07700376      -1.45679669
O        0.90482000       2.61438000       1.80711000       1.72020987       0.17371264      -1.33639116
O       -2.29863000       2.74593000       5.78286000       0.10707164       0.91226945       0.73182481
O        8.07006000       2.89784000       3.18126000       0.07115962      -0.45983008      -1.34582632
O        2.57633000       1.52386000       5.50171000       0.10317296      -0.47851005       2.73452605
O        3.27927000       1.57072000       3.00552000       0.51030174      -0.97655027       0.61055389
Zn       5.58995000       0.13745000       5.50119000       0.43778362      -0.10374281      -0.41287538
Zn       0.32645000       2.88386000       3.46827000      -1.48181093       0.05314545       1.47107929
Zn       0.53907000       1.36182000       5.37249000       0.93600715       0.05483722       0.17285826
Zn       5.42109000       2.12163000       3.29730000      -1.88982762      -0.10006052       3.06209857
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.19223988 magmom=27.4277174 free_energy=-158.20079016 stress="-0.0965182769754719 0.012568617222703643 0.0036164601173039415 0.012568617222703643 -0.07895252455178006 -0.006243694952311216 0.0036164601173039415 -0.006243694952311216 -0.06514320671954721" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.49550000       2.71586000       7.57700000       1.12998116      -1.44098674       1.10300347
Cr       7.12708000       0.10296000       1.40733000       2.69360778      -2.04830930      -2.97403969
Cr       3.47196000       1.55759000       7.46813000       0.39228044       0.28924102      -0.09859387
Cr       2.34035000       1.20488000       1.51112000       0.40467627      -0.50184172      -2.61270209
Cr       4.94338000       1.50292000       0.00442000      -1.36868327      -1.23285537      -3.48206764
Cr       9.78434000       0.00807000       0.08535000       0.55964669      -1.14457803       0.12087512
Cr      -1.83186000       1.46361000       4.51658000      -1.50258472      -1.74271438      -1.34838412
Cr       2.75033000       0.15023000       4.25821000       0.87327790      -0.31469470       2.71720981
O       -2.51542000       1.05997000       8.47971000      -1.44779277       1.68610126      -0.37348258
O        8.35280000       1.45397000       0.50007000       0.00305257       1.36132190       0.55666299
O        2.38720000       0.17568000       8.27981000      -0.84245478      -0.84726368      -0.03401210
O        3.43154000       2.56143000       0.54147000       0.01193071       1.22519214       1.26403287
O       -0.31377000       1.21341000       7.08526000       1.47498333       0.32278567      -0.27916214
O        5.92362000       1.46014000       1.57158000      -0.30753158       1.95979606       2.53624308
O        4.80688000       0.04015000       7.12903000      -0.53955568       0.56657114       0.22514651
O        1.07265000       2.62028000       1.72222000      -0.98670974       0.72107473       1.80590671
O       -2.20955000       2.75220000       5.85099000      -1.10464444       1.59092550      -1.04464344
O        8.11859000       2.91215000       2.98453000       0.24753806       0.25035121       2.12569773
O        2.58924000       1.68158000       5.69422000      -0.59377553      -0.66708696      -0.36062801
O        3.33436000       1.59058000       3.13746000       0.09096493       0.28749587      -1.06338900
Zn       5.70018000       0.05292000       5.50362000       0.06258139      -0.05105899      -1.36996818
Zn       0.15803000       2.85383000       3.52462000       0.35999709       0.05266929      -2.07602052
Zn       0.56459000       1.40245000       5.27632000       1.26641930      -0.06362595       2.38528502
Zn       5.31851000       2.04596000       3.23627000      -0.87720511      -0.25850995       2.27703008
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.19770996 magmom=27.4203051 free_energy=-159.20753077 stress="-0.09324230569873511 0.008346769629756915 0.010666310192110376 0.008346769629756915 -0.07112873115268467 -0.0025344770465895445 0.010666310192110376 -0.0025344770465895445 -0.04154951518189074" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.49787000       2.65002000       7.59291000       0.94273555       1.49565007       0.28776997
Cr       7.23299000       0.00951000       1.32006000       0.11817407       0.33421432      -0.10714726
Cr       3.47664000       1.57777000       7.56819000       1.16713731       0.18492133      -1.61992127
Cr       2.35015000       1.24709000       1.48225000       0.38024050       0.16694999      -1.31232296
Cr       0.83169000       1.43383000       8.71846000       2.07255113      -1.25747046       1.17202729
Cr       9.84634000       2.90095000       0.02142000       1.15629105       0.28659161       0.35489957
Cr      -1.92001000       1.49175000       4.47102000      -0.81838637       0.21772400      -0.34393082
Cr       2.72253000       0.26603000       4.35998000       0.98662454      -1.81505685       2.00563783
O       -2.54084000       1.15222000       8.46844000      -0.22969831       0.51292551      -0.75967533
O        8.54304000       1.55239000       0.54935000      -1.84193112      -0.36583402       0.61568786
O        2.38949000       0.03772000       8.25341000      -0.77807903       1.20173438       0.89390712
O        3.59863000       2.56166000       0.65980000      -1.94167560       1.80261195      -0.17743792
O       -0.21757000       1.30782000       7.15197000      -0.39243762      -1.20624457      -1.87654376
O        5.91660000       1.51889000       1.62476000       0.79714552      -0.10608016       0.21799494
O        4.82315000       0.26043000       7.15337000       0.20642322      -1.41138297      -0.91087232
O        1.09487000       2.74108000       1.76453000      -0.84263946      -0.33472691       0.97329595
O       -2.16909000       0.04548000       5.76399000      -0.09527944      -0.85862580       0.95321057
O        8.08942000       0.00607000       3.11506000      -1.38382859       0.11155075      -0.75182088
O        2.55731000       1.68828000       5.82189000      -0.14796172      -0.01950817      -0.87414278
O        3.25103000       1.62039000       3.13864000      -0.14683868       0.80959475      -0.13122009
Zn       5.79581000       2.93502000       5.42197000      -1.51905003       0.38936595       0.32503538
Zn       0.02807000       2.83176000       3.51462000       2.29671734       0.33884458      -1.28303886
Zn       0.64411000       1.43923000       5.26989000       0.02648433      -0.01781160       1.84602036
Zn       5.17833000       1.96286000       3.33344000      -0.01271861      -0.45993769       0.50258739
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.88243509 magmom=26.9706429 free_energy=-158.89627931 stress="-0.06095700705034281 0.005486196456674698 0.007479198188534697 0.005486196456674698 -0.06982943873200224 -0.006501964255849913 0.007479198188534697 -0.006501964255849913 -0.04092311662696808" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.44240000       2.66742000       7.59963000       0.70007289       1.81841712      -1.23653204
Cr       7.32724000       2.90280000       1.25295000      -2.33725918       2.54373920       1.99168828
Cr       3.53892000       1.61203000       7.55641000       0.01262361      -0.00239221      -0.65303535
Cr       2.35766000       1.30226000       1.40617000      -1.37859816       1.01594583       0.68053310
Cr       0.87412000       1.32017000       8.65488000       0.20724429       1.46691160       3.12353224
Cr      -3.97216000       2.85892000       8.84514000      -0.69194414       0.62883996       0.84734747
Cr       7.81404000       1.53465000       4.41479000       0.17615572       0.48464194       0.71467363
Cr       2.77724000       0.27706000       4.54899000       1.13393242      -1.59070433      -1.95232658
O       -2.67808000       1.32763000       8.36415000       1.16290658      -0.72636883      -0.00651864
O        8.52293000       1.58094000       0.61616000       0.08001027      -1.22715261      -0.94669771
O        2.24751000       0.04085000       8.35273000       2.20173276      -0.61667620      -1.46611893
O        3.50810000       2.82178000       0.67282000      -0.09563630      -0.86580948      -1.10764607
O       -0.15086000       1.21989000       7.06158000      -0.78748426      -0.23884313      -0.10594674
O        6.00806000       1.58522000       1.64848000      -0.59492199      -1.09431594       0.28957012
O        4.84734000       0.20850000       7.16238000      -0.14657543      -0.91824957      -0.74237673
O        0.98987000       2.82015000       1.83013000       0.69290704      -0.15644054      -1.10416659
O       -2.10518000       0.11189000       5.77449000      -0.85865789      -1.24595926       0.27979254
O        7.82725000       0.06020000       3.15606000       1.20325327      -0.35293442      -1.09407493
O        2.59083000       1.68036000       5.79312000       0.47606611       0.85993467       1.68059500
O        3.03017000       1.71489000       3.16463000       0.93398702      -0.31739132       0.70224213
Zn       5.81214000       2.89059000       5.34271000      -0.98626579       1.00803695       1.33332471
Zn       0.01240000       2.83028000       3.46082000       0.33820049       0.41402453       0.06366256
Zn       0.70479000       1.46794000       5.32976000      -1.36439192       0.03706931       0.07139960
Zn       5.05789000       1.86319000       3.46252000      -0.07735741      -0.92432326      -1.36292106
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.03410394 magmom=26.8122027 free_energy=-159.04460663 stress="-0.06032232584428934 -0.00923578924938461 -0.010596902039128794 -0.00923578924938461 -0.07095683356260343 0.0005312397453253364 -0.010596902039128794 0.0005312397453253364 -0.06844542004067171" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.36826000       2.77419000       7.52873000      -1.22020603      -0.78444012      -0.15297534
Cr       7.28022000       2.95717000       1.29841000      -1.05231053      -0.25702903      -1.35794517
Cr       3.60980000       1.62686000       7.49654000       0.40851899      -2.33366747       2.32098727
Cr       2.29548000       1.40709000       1.38395000       0.37568832       0.39513658      -0.04698824
Cr       0.93785000       1.28371000       8.76612000      -0.36979568       1.10798177       0.46090293
Cr      -3.92172000       2.86315000       8.85052000      -2.39166815       0.42805358      -1.32062293
Cr       7.71448000       1.59569000       4.39095000       0.69816382      -2.27282515       0.13060581
Cr       2.88773000       0.21698000       4.63185000      -0.01319091       0.48708588      -0.69433159
O       -2.65663000       1.39046000       8.30211000       0.85773800      -0.50845446       0.12208647
O        8.51329000       1.43697000       0.51081000       0.45885728       0.42079874       0.45165559
O        2.36363000       2.95902000       8.25665000       0.79301264       0.02265537      -0.02523903
O        3.44977000       2.94684000       0.47918000       0.41003626      -1.10023574       1.46114832
O       -0.17810000       1.16030000       7.09098000       1.37954554       2.01350934      -0.40592095
O        6.01282000       1.46563000       1.63184000      -0.84246574       0.17511348       0.76592185
O        4.87643000       2.94741000       7.13310000       0.89512745       1.35789366      -0.60954636
O        1.01380000       2.86112000       1.65206000       0.04980110       0.22553950       2.16226520
O       -2.15151000       2.89578000       5.79751000      -0.76992755       1.20349721      -0.72469113
O        7.75556000       0.05870000       3.08358000       1.90640805       0.45393894       1.01173605
O        2.76280000       1.74986000       5.91752000      -1.82310937      -0.91373392      -1.94023988
O        2.92375000       1.69335000       3.29692000       0.72969424      -0.41430846      -1.30887893
Zn       5.76723000       2.90387000       5.32850000      -0.92646826       0.82023083       1.13822690
Zn       0.02999000       2.84941000       3.42526000       0.35945270       0.33255477       0.05975431
Zn       0.69712000       1.49034000       5.37008000      -0.34772304      -0.06183884      -0.24840399
Zn       4.95326000       1.72953000       3.52657000       0.43482086      -0.79745646      -1.24950715
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.42876391 magmom=26.8944032 free_energy=-159.44292959 stress="-0.05964307365331891 0.005666917019090234 -0.0054146969549887965 0.005666917019090234 -0.07278154267522315 -0.005606926835266425 -0.0054146969549887965 -0.005606926835266425 -0.06320911947862072" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.34097000       2.86221000       7.42486000       0.32954751       0.39845323       1.41909070
Cr       7.17291000       0.04687000       1.32192000       1.46755535      -1.54062258       0.09803411
Cr       3.70821000       1.51891000       7.50631000      -0.87108938      -1.17218559      -0.29703712
Cr       2.24837000       1.53449000       1.37711000       1.79921534      -1.10735276      -0.55484569
Cr       5.02376000       1.31040000       0.05102000      -1.31022194       0.69165793      -2.14520626
Cr      -3.98890000       2.89339000       8.80128000       1.10392196      -0.19582148       0.75849757
Cr       7.66159000       1.55096000       4.36730000       0.76716848      -1.06902493       0.18056679
Cr       2.99553000       0.16760000       4.64155000      -1.10360233      -0.70768948      -1.91186072
O       -2.53440000       1.38610000       8.30959000      -0.43689101       0.50845255      -0.26598624
O        8.61217000       1.34571000       0.45037000      -0.48086054       0.83093295       0.98266750
O        2.54145000       2.92609000       8.20342000      -0.68185095       0.42881128       0.86688782
O        3.54362000       2.88111000       0.47612000      -0.75704057       0.00069715       0.92921124
O       -0.01364000       1.42530000       7.19840000      -0.64894624      -0.39930170      -1.44264063
O        5.86195000       1.37032000       1.69580000       0.73248444       1.16908830       2.29889985
O        5.00241000       2.92020000       7.10034000      -0.91470005       0.48061888      -0.18256297
O        1.03693000       2.96026000       1.70795000      -0.93121315       0.38635761       0.34007782
O       -2.27080000       2.90743000       5.69706000       0.26339935       1.27462057       0.84121269
O        7.97241000       0.08962000       3.13507000      -0.07802867      -0.41881212      -1.54662832
O        2.75211000       1.64703000       5.80633000      -0.34191947      -0.27176971       1.64153207
O        2.92941000       1.58391000       3.25164000       0.48041252       0.42951532      -0.68891165
Zn       5.66736000       0.00365000       5.35507000      -0.33311909       0.16624439      -0.70929078
Zn       0.06597000       2.88699000       3.41091000       0.59148525       0.25866337       0.59808869
Zn       0.66818000       1.50782000       5.37629000       0.12725705      -0.04482353      -0.28889296
Zn       4.87262000       1.54815000       3.53776000       1.22703612      -0.09670966      -0.92090351
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.80957164 magmom=26.930486 free_energy=-158.82384299 stress="-0.05507277631846968 0.004632366964819464 -0.007975130091225458 0.004632366964819464 -0.05481434639593513 0.009611650657035977 -0.007975130091225458 0.009611650657035977 -0.06283357159445577" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.30688000       0.00996000       7.37673000      -0.01704993       0.83818725       1.69190222
Cr       7.13639000       0.02353000       1.36608000       1.34313736      -0.33565770       0.40231509
Cr       3.75486000       1.34513000       7.51092000      -2.75060106       2.29955334       0.87801121
Cr       2.27490000       1.61152000       1.35917000      -0.04690510      -0.85699871      -0.42582661
Cr       4.97489000       1.38423000       0.10573000       0.42265098       0.41880537      -0.75035267
Cr      -4.01135000       2.92566000       8.79278000       2.25434096      -0.03108744       2.18937506
Cr       7.66868000       1.45513000       4.34492000       0.90846100       2.21476077      -0.87085027
Cr       3.02279000       0.07503000       4.54880000      -2.03869717      -1.38324966      -0.57225162
O       -2.52154000       1.45412000       8.31087000      -0.42925732       0.44610303      -0.39006096
O        8.67669000       1.39188000       0.52863000      -1.26412967       0.41294756      -0.13392281
O        2.52583000       2.96057000       8.35683000      -0.74469391      -0.31720266      -0.53422510
O        3.64968000       2.81193000       0.61673000      -1.09698497       1.12094333      -0.30097398
O        0.08263000       1.65950000       7.18059000      -0.80296618      -1.35096669      -0.73309769
O        5.83591000       1.46115000       1.90279000       1.23874712       0.01290777      -1.18146037
O        4.98709000       0.00839000       7.13571000      -0.26033320      -1.61050648      -1.26851294
O        0.98351000       0.14997000       1.74678000       0.53635164      -0.74048929      -0.85228544
O       -2.28654000       0.15229000       5.69421000      -0.36049279      -1.86679853       0.58526815
O        8.08406000       0.04502000       3.00250000      -0.36212781      -0.55799731       1.15324020
O        2.72905000       1.47525000       5.83454000       0.10376231       0.64216468       0.23474480
O        2.98415000       1.52419000       3.11539000       0.26689189       0.28181304       1.18737798
Zn       5.53873000       0.07782000       5.33347000       0.99046827      -0.50631645      -0.11950831
Zn       0.13523000       2.93940000       3.44611000       0.16148139       0.14692867       0.38907894
Zn       0.64185000       1.52126000       5.34915000       0.61071466      -0.07963021      -0.04351368
Zn       4.85881000       1.35249000       3.52359000       1.33723154       0.80178631      -0.53447121
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.93264695 magmom=26.7956756 free_energy=-158.94601409 stress="-0.04727066843740578 -0.006854363256478246 -0.011865225177551163 -0.006854363256478246 -0.077476064878552 0.01343090408425463 -0.011865225177551163 0.01343090408425463 -0.05908533724748257" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.27019000       0.17717000       7.40451000      -1.79829987      -0.83097717       0.56161629
Cr       7.18588000       2.94274000       1.43581000       2.00528676       1.14678149      -1.91437598
Cr       3.65219000       1.27459000       7.54587000      -1.04223494       0.84685796       0.85460361
Cr       2.29838000       1.64319000       1.33650000       0.85741928      -0.75531034      -0.36455942
Cr       4.92866000       1.50080000       0.11398000       1.66494909      -0.05940079      -0.74384771
Cr       0.12673000       0.00708000       0.03525000      -2.13544707       0.36813039      -2.47645819
Cr       7.74722000       1.45010000       4.31328000      -0.17886520       0.06736137       1.98085045
Cr       2.90921000       2.86360000       4.42449000      -0.84420612       1.20429024       2.31783459
O       -2.58794000       1.61197000       8.27244000       1.17268739      -0.33603553      -0.01650916
O        8.56365000       1.51748000       0.56702000      -0.66397860      -0.77585758       0.29789819
O        2.28447000       2.94983000       8.49157000       0.14625101      -0.06679560      -0.94783903
O        3.68210000       2.94615000       0.65546000      -1.02418081       1.12570399      -0.32877600
O       -0.00972000       1.62651000       7.15234000       0.14760372       0.11189131      -0.32630626
O        6.02253000       1.54433000       1.80451000      -1.85022607      -1.58455244       0.90310790
O        4.86046000       2.75348000       7.13396000       0.31560022       0.53208198      -0.09407259
O        1.06809000       0.16994000       1.59831000       0.15459783      -0.09973841       3.26827684
O       -2.28243000       0.08825000       5.72067000      -0.13936097      -0.73456470      -0.09114261
O        8.02577000       2.87445000       3.09388000       1.34279589       1.01612704      -0.06031729
O        2.78398000       1.38829000       5.85222000      -0.93867743      -0.11119618      -1.34340685
O        3.02014000       1.48965000       3.15218000      -0.00656712      -1.23213732      -1.47140133
Zn       5.44539000       0.12627000       5.28328000       1.49679330      -1.43620329       2.13146738
Zn       0.22590000       0.04474000       3.51815000      -0.40939696       0.02787522      -1.31700102
Zn       0.64137000       1.53001000       5.30160000       0.82896364      -0.10069068       1.08183751
Zn       4.92977000       1.18838000       3.48472000       0.89849301       1.67635902      -1.90147931
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.19189888 magmom=27.001371 free_energy=-159.20663075 stress="-0.05521383393163542 -0.012528667313830273 0.013387762398685976 -0.012528667313830273 -0.08043328436265247 0.004119153914943958 0.013387762398685976 0.004119153914943958 -0.052401867272335124" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.32577000       0.28491000       7.44461000      -1.68245117      -2.38262327       0.22520115
Cr       7.30962000       2.94394000       1.42961000      -0.67983683      -0.00524835      -0.47863324
Cr       3.48061000       1.26376000       7.59619000      -0.19522526       0.11146585      -1.00802690
Cr       2.36121000       1.63483000       1.30525000      -0.58174555      -0.02727965       0.45666352
Cr       4.95111000       1.61281000       0.08245000      -0.85409396      -0.87234996      -0.20652361
Cr       0.12070000       0.06495000       0.04112000      -1.38877019       0.06137384      -0.62345294
Cr       7.82936000       1.44227000       4.39927000      -0.40352740      -0.44629863       1.40254450
Cr       2.74645000       2.74173000       4.40198000       1.36698844       0.87030861      -0.75689641
O       -2.52753000       1.72293000       8.28718000       0.77600536      -0.09086462      -0.08701467
O        8.39821000       1.50560000       0.60430000       0.21635700      -1.29932731       0.26730012
O        2.06220000       0.03197000       8.47011000       2.26775628       0.75576565      -0.89106365
O        3.57602000       0.26474000       0.59152000      -0.05762365      -1.16706884      -0.56586836
O       -0.08366000       1.63468000       7.14720000       0.98621402       1.58038558      -0.68879791
O        5.99798000       1.41669000       1.73441000      -0.02468390       0.64207882       0.96829411
O        4.77373000       2.62095000       7.18895000       0.59483755       1.37292789      -0.64009345
O        1.14284000       0.13223000       1.79014000      -0.55510622       0.30459953      -0.60203525
O       -2.26602000       2.86468000       5.71224000      -0.31868958       1.24418092       0.82080436
O        8.10699000       2.93149000       3.20110000       0.71184497      -0.05799038      -1.81153990
O        2.73481000       1.28974000       5.66118000      -0.56726585      -0.26007201       1.76733905
O        3.01389000       1.30520000       3.06230000       1.09872272       0.18627873       0.48662310
Zn       5.42514000       0.10013000       5.31729000       0.73513376      -1.18679583       1.78361375
Zn       0.30036000       0.11074000       3.54380000      -0.99037870      -0.29628116      -1.30874938
Zn       0.67523000       1.53421000       5.29537000       0.05710872      -0.01656329       1.84980747
Zn       5.04778000       1.10922000       3.36985000      -0.51157056       0.97939787      -0.35949546
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.06695271 magmom=27.3292666 free_energy=-159.07831201 stress="-0.07900717243445624 -0.018128834139083203 0.0185786414328884 -0.018128834139083203 -0.0657017017121612 0.0043633331863932295 0.0185786414328884 0.0043633331863932295 -0.06788320090184155" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.44065000       0.25882000       7.47189000       1.40700049       0.48337476       0.33376603
Cr       7.37506000       2.94117000       1.40813000      -2.23028843      -1.52718654      -0.19492398
Cr       3.34529000       1.27859000       7.56719000       3.18822498       2.50983025      -1.62974430
Cr       2.39719000       1.62009000       1.32094000      -1.39913868       0.46035327       0.33926773
Cr       4.94006000       1.67381000       0.03018000      -0.21512319       0.12555769      -0.57224613
Cr       0.04273000       0.10770000       0.00446000       0.07652239      -0.29453534       0.28163982
Cr      -1.97570000       1.39748000       4.55849000       0.13981178       1.04754003      -2.12995584
Cr       2.68486000       2.67959000       4.37154000       2.03482572      -0.05140993      -0.10922090
O       -2.47865000       1.80308000       8.33989000      -0.76754910      -0.38596950      -0.50177145
O        8.36739000       1.31107000       0.60418000       0.79585223       1.55138662      -0.78065365
O        2.18515000       0.13736000       8.33718000      -0.90832536      -2.98475375       1.14381053
O        3.50493000       0.31378000       0.41738000       0.78539951      -0.98761222       0.94055593
O       -0.04157000       1.87256000       7.12891000      -0.81851167      -0.84349959      -0.43019438
O        5.98735000       1.39048000       1.70257000       0.88045994       0.76831913      -0.35907463
O        4.73340000       2.77805000       7.24364000      -0.56532495       0.05530997      -1.11651735
O        1.10443000       0.14951000       1.74537000       0.28154068       0.20913698      -0.28421775
O       -2.27457000       2.90708000       5.77931000      -1.00024590      -0.01548277       0.38892065
O        8.24154000       0.06295000       3.06487000       0.00895344      -0.74665838       1.63816398
O        2.63454000       1.18540000       5.71275000      -0.00327034       0.44487190       0.65462638
O        3.13175000       1.18376000       3.06296000       0.43948551       0.71146757       0.09610533
Zn       5.44697000       0.01289000       5.41879000       0.22334179      -0.33559173       0.14443469
Zn       0.32187000       0.15557000       3.52090000      -0.93974998      -0.27578648      -0.92744644
Zn       0.69950000       1.53859000       5.36666000      -0.65350699      -0.02572256       1.02014746
Zn       5.13007000       1.09074000       3.27048000      -0.76038387       0.10706062       2.05452825
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.49463959 magmom=27.1784429 free_energy=-158.50904376 stress="-0.10022713771707535 0.002211815672500918 0.015891605900032867 0.002211815672500918 -0.07897035587551124 -0.010099460558799338 0.015891605900032867 -0.010099460558799338 -0.05893984670232432" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.48523000       0.24171000       7.51047000      -0.22818470       1.46734267       0.79405698
Cr       7.32920000       2.87941000       1.38885000       1.46734439       1.39984002      -0.78073696
Cr       3.36277000       1.41141000       7.46003000       0.80669649       0.57780096       2.03379303
Cr       2.35660000       1.61989000       1.36731000       0.38777222       0.43165841      -1.09813458
Cr       0.84881000       1.71605000       8.78886000       0.07517930      -1.93027330       0.75949905
Cr       5.77035000       0.12090000       8.82573000       0.81478455      -0.86643709      -0.92268820
Cr      -1.91063000       1.39533000       4.61612000      -0.39088332       1.86119723      -1.71976557
Cr       2.76984000       2.62561000       4.34198000       0.70656043       1.14723831       1.64360249
O       -2.62613000       1.81078000       8.32461000       0.64357448      -1.03296451      -0.58712505
O        8.48680000       1.33924000       0.47228000      -1.75356715       1.60907052       1.12807305
O        2.26024000       2.85019000       8.35393000       1.44939355       1.72445668      -0.95713245
O        3.62895000       0.19172000       0.39715000      -1.05245559       0.93892250       1.64309333
O       -0.13539000       1.95726000       7.13209000      -0.13090043      -1.79434520      -0.91926665
O        6.11418000       1.49984000       1.55256000      -1.98110056      -1.87937834       2.16725833
O        4.62558000       0.03008000       7.19542000       0.39948559      -1.42555064      -1.18584829
O        1.08756000       0.21364000       1.50787000      -0.21034327      -0.27348383       3.20748577
O       -2.39648000       0.04025000       5.85178000      -0.34248291      -1.09484668      -0.02134200
O        8.27599000       0.00583000       3.18701000      -1.05413795      -0.60723896      -0.25696397
O        2.55323000       1.16883000       5.80203000      -0.13399707       0.16240651      -1.51958957
O        3.23458000       1.22339000       3.13575000      -0.30767289      -0.53367503      -1.51268701
Zn       5.48461000       2.85387000       5.51238000       0.34984317      -0.01615821      -1.40403327
Zn       0.30552000       0.18453000       3.46592000       0.31933385      -0.20200107      -0.52857876
Zn       0.67792000       1.54311000       5.48369000      -0.36669711      -0.05689064      -0.82792590
Zn       5.18912000       1.08662000       3.28502000       0.53245492       0.39330966       0.86495622
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.38510233 magmom=27.3123866 free_energy=-158.39410976 stress="-0.08138717719828559 0.013751108413377743 0.04322848742819453 0.013751108413377743 -0.08109297557664125 -0.0006695128652322924 0.04322848742819453 -0.0006695128652322924 -0.05503299263346735" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.53714000       0.28653000       7.57847000      -0.46432726      -1.89915733      -0.21347214
Cr       7.30688000       2.86609000       1.34615000      -1.18193124       0.92726923       0.93352751
Cr       3.45565000       1.60028000       7.40032000      -0.70645668      -3.40978256       0.14640609
Cr       2.31149000       1.63562000       1.37281000       0.54081243       0.15623525      -0.64156893
Cr       0.82097000       1.67554000       8.71523000       1.30924646      -1.05733306       2.31015015
Cr       5.72276000       0.10108000       8.75152000       0.59868174       0.81233747       0.53119118
Cr      -1.87454000       1.46786000       4.57723000      -1.18227704      -1.61141191       1.18373575
Cr       2.94932000       2.62429000       4.38204000      -0.08511047       1.71058676      -0.91277009
O       -2.77390000       1.63852000       8.24181000       0.54191367       0.71196439       0.68121574
O        8.48022000       1.64304000       0.44300000       0.32053423      -2.04230869       0.11913332
O        2.43414000       2.80370000       8.29641000      -1.87207713       2.66279535       0.35050122
O        3.64085000       0.20175000       0.66512000      -1.92810581       0.42950991      -0.92309088
O       -0.33122000       1.72142000       7.15855000       0.18739704       0.57157983      -0.35916200
O        5.98063000       1.37025000       1.66984000       0.71212505       0.29682033      -0.60466608
O        4.58475000       0.06243000       7.04999000       1.67646313       0.73706972       0.32617304
O        1.00480000       0.22536000       1.64663000      -0.30554068      -0.59671042      -0.42299146
O       -2.45472000       0.00206000       5.87894000       1.07972018       0.30733920       0.09382161
O        8.07352000       2.82817000       3.33406000       0.50252534       1.99056351      -2.94148434
O        2.53380000       1.23263000       5.63994000       0.51158053      -0.23791814       1.62902524
O        3.18171000       1.24516000       3.02912000       0.49007782      -0.29836112       0.70219622
Zn       5.54291000       2.69923000       5.51764000       0.48840810      -0.09165124      -2.29353125
Zn       0.30600000       0.20143000       3.39410000      -0.67659966      -0.29736169       1.30290299
Zn       0.61333000       1.54404000       5.55752000       0.25307104      -0.05089880      -1.94450321
Zn       5.28915000       1.10464000       3.38289000      -0.81013079       0.27882403       0.94726032
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.85580808 magmom=26.8720271 free_energy=-158.86642236 stress="-0.05416243303854357 0.007665329608834098 0.014563962634998899 0.007665329608834098 -0.061446471507518835 -0.0076917058519095334 0.014563962634998899 -0.0076917058519095334 -0.051951579344878186" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.63412000       0.22421000       7.63161000       1.30349904      -2.09027644       0.12625278
Cr       7.23494000       2.90367000       1.34715000      -0.35324906      -0.30819984      -0.70771410
Cr       3.51146000       1.64628000       7.35458000      -1.00040233      -0.41887084       1.56661045
Cr       2.27179000       1.65638000       1.37110000      -0.75997952      -0.23280964       0.79302969
Cr       0.84376000       1.57302000       8.77453000       0.04374880       0.04052238       1.36827165
Cr       5.71832000       0.11924000       8.71611000      -0.12516831       0.39440822       2.16933880
Cr      -1.91591000       1.47983000       4.54979000      -0.28162625      -0.13932280      -0.89373413
Cr       3.12221000       2.70661000       4.37722000      -1.09966341       1.08642903      -0.28659220
O       -2.89074000       1.56163000       8.29768000       1.03536148       1.38970701      -0.09125476
O        8.53820000       1.68443000       0.41278000      -0.63149311      -1.23190076      -0.05150967
O        2.31370000       0.18146000       8.25504000       0.77046398      -1.12219505      -0.83694445
O        3.40823000       0.25387000       0.71469000      -0.10759428      -1.07347921      -1.52850646
O       -0.41163000       1.59798000       7.26129000       1.08277594       1.25510611      -0.95785411
O        5.92502000       1.26690000       1.64708000      -0.11542392       1.68114922       0.86956990
O        4.79438000       0.16353000       7.04698000      -0.16120236      -0.20563501      -0.95075057
O        0.90695000       0.14070000       1.63561000       0.35382975       0.24948435      -0.09906552
O       -2.23164000       0.00529000       5.86796000      -0.95480998       0.02799030      -0.77426928
O        7.90802000       2.95187000       3.14845000       1.07637931       0.08700343       0.64759905
O        2.68036000       1.30864000       5.65844000      -0.68270459      -0.11731606       0.47901896
O        3.15230000       1.27370000       3.06893000       0.43106979       0.22369515      -0.12437837
Zn       5.62301000       2.53271000       5.39250000       0.65316303       0.73834943       0.31647960
Zn       0.28234000       0.20156000       3.40480000      -0.68916829      -0.26706283       1.13193315
Zn       0.54974000       1.54207000       5.52013000       0.84559634      -0.00740650      -0.75092355
Zn       5.36262000       1.13966000       3.54549000      -0.63340205       0.04063033      -1.41460686
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.94723607 magmom=26.7760825 free_energy=-157.95715356 stress="-0.051569486514379675 -0.00022397090017505267 -0.007775100384238487 -0.00022397090017505267 -0.0734036309999812 -0.02087905175728801 -0.007775100384238487 -0.02087905175728801 -0.07079284966308254" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.65955000       0.07003000       7.65244000       2.71437005       1.41205724      -2.46803902
Cr       7.14886000       2.92678000       1.33189000       1.03119759       0.86323822      -1.05783858
Cr       3.52178000       1.63628000       7.37803000      -0.09862509       0.24068143       0.60077228
Cr       2.19666000       1.64854000       1.41061000       0.45651592      -1.00407797      -0.41282358
Cr       4.91314000       1.47907000       0.03532000      -1.85530043       1.22438437      -0.75268118
Cr       5.71689000       0.15795000       8.78312000      -0.49038457      -0.31980586       0.09446212
Cr      -1.98187000       1.47193000       4.48380000       0.76822158       1.16867672      -1.29836306
Cr       3.19409000       2.82478000       4.35425000      -1.63226227       0.69806365       1.71302572
O       -2.83031000       1.67044000       8.36057000      -0.01427997      -0.99682854      -0.19037020
O        8.47543000       1.55692000       0.37955000      -0.91901351       0.75979693       0.79630297
O        2.21206000       0.31301000       8.16098000       1.89779258      -1.86028241      -0.01387853
O        3.24854000       0.14735000       0.50409000       0.92235182      -0.31547141       1.96407196
O       -0.25995000       1.68411000       7.28160000      -0.54486541      -0.84512063      -1.18962665
O        5.93345000       1.45582000       1.65708000      -0.01957227      -0.24946870       1.93047640
O        4.93273000       0.24223000       6.99457000      -0.80203529      -0.74253546      -0.31082194
O        0.90781000       0.11643000       1.58333000      -0.45436213       0.59380881       2.56260914
O       -2.09932000       0.01888000       5.72740000      -1.09593767      -0.53728550       1.13675627
O        7.95032000       0.13588000       3.07361000       0.76320498      -1.27911363       0.07540981
O        2.76230000       1.39669000       5.68965000      -0.86743376       0.10194730      -0.95565717
O        3.18675000       1.37808000       3.13720000       0.24657825      -0.13589616      -2.17027335
Zn       5.71465000       2.42991000       5.29524000       0.22052039       2.23725742       3.28760665
Zn       0.23195000       0.18570000       3.47926000      -0.20204943      -0.36403328      -0.38414264
Zn       0.52963000       1.54311000       5.44048000       0.98774829       0.22042672       0.58692108
Zn       5.38828000       1.16396000       3.63233000      -1.01237963      -0.87041924      -3.54389849
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.53854242 magmom=26.9095629 free_energy=-159.55140755 stress="-0.05000871452611325 -0.014107100238870244 0.0071031011202232625 -0.014107100238870244 -0.054319493431719414 -0.003114493361854454 0.0071031011202232625 -0.003114493361854454 -0.03743243516439159" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.52712000       2.95659000       7.54504000       1.14735672       1.19517293       0.56545669
Cr       7.13459000       0.03389000       1.27889000       0.65076294       1.25734201       0.18051411
Cr       3.53463000       1.62510000       7.41143000      -0.96230694      -0.16826990      -0.72446681
Cr       2.13073000       1.58796000       1.44280000       1.10144218       0.27659538      -0.98720736
Cr       4.83910000       1.44254000       0.09342000       0.01195199       0.66468293      -0.36717872
Cr       9.75444000       0.17450000       0.00947000       0.20609816      -0.30425960       0.11603802
Cr       7.85808000       1.50658000       4.35475000       0.92976094      -0.52966903      -0.00568023
Cr       3.14905000       0.00361000       4.38846000      -0.83708208       0.44709780      -1.72369480
O       -2.75360000       1.64264000       8.39434000      -0.06128275      -0.47788803      -0.43698171
O        8.27060000       1.57740000       0.45963000       0.66107985      -0.19979809       0.27141826
O        2.31834000       0.14072000       8.15136000       0.01985943      -0.10147783       0.71584495
O        3.33583000       0.00153000       0.56950000      -0.44266755       0.37468914       0.16012133
O       -0.16672000       1.60279000       7.20249000      -0.57393799      -0.91332856      -0.50473414
O        5.91120000       1.61518000       1.82636000       0.29778217      -1.08244280      -1.21074678
O        4.85787000       0.17216000       6.98701000      -0.09651809      -0.48687089       0.55922544
O        0.87203000       0.17878000       1.86031000       0.35669460      -0.76989677      -1.76759367
O       -2.13682000       2.93529000       5.69491000      -0.59270349       0.39695524       0.30712225
O        8.10825000       0.04735000       3.06462000      -0.76841483      -0.26184809      -0.93150602
O        2.74702000       1.52820000       5.56354000      -0.44511556      -0.39479482       1.84754896
O        3.25048000       1.49507000       2.96646000       0.61033506      -0.11965126       1.56992022
Zn       5.80078000       2.44688000       5.35518000      -0.83494872       1.43111424       1.59613599
Zn       0.17718000       0.14992000       3.54763000      -0.12519250      -0.32777111       0.70772676
Zn       0.56033000       1.55691000       5.38003000       1.04167018       0.21011395       0.87418099
Zn       5.35672000       1.14263000       3.55732000      -1.29462373      -0.11579686      -0.81146374
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.99851493 magmom=26.8924563 free_energy=-159.01110634 stress="-0.07042333758662721 -0.01046890703075225 -0.004172600594222827 -0.01046890703075225 -0.07225347735519771 0.01074604058409189 -0.004172600594222827 0.01074604058409189 -0.039049894954003316" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.33031000       2.94189000       7.42455000      -2.54323057      -1.43837582       1.97963706
Cr       7.16735000       0.16285000       1.25333000      -0.29339924      -1.59448580      -0.10046108
Cr       3.50112000       1.59087000       7.39867000      -0.89139791      -1.36299224       1.74035161
Cr       2.12857000       1.53584000       1.45621000       1.73879114       0.54156801      -1.15902421
Cr       4.75185000       1.44641000       0.11723000       1.78612561      -0.05442178      -0.94975899
Cr       9.74785000       0.16996000       0.08764000       0.44199586      -1.05919069      -0.43835966
Cr       7.88276000       1.51266000       4.22401000      -0.57304701      -1.52960687       1.55034107
Cr       3.03609000       0.16175000       4.35242000      -0.25660416      -0.71596007       0.19526739
O       -2.78040000       1.49758000       8.40990000       0.72126504       0.44977937      -0.37877973
O        8.28373000       1.60473000       0.54230000       1.32847985       0.14470443      -0.59036267
O        2.34581000       2.91312000       8.30308000      -1.43130517       1.18869139      -0.81346437
O        3.48853000       2.89851000       0.65155000      -1.37799077       0.69978048      -0.57959075
O       -0.14698000       1.35954000       7.15569000       1.08410589       1.53403994      -0.58015011
O        5.91695000       1.58086000       1.65949000      -0.05974460       0.16723508       1.20202597
O        4.74967000       0.02508000       7.19210000       1.15463067       0.82451917      -1.40795469
O        0.89678000       0.11818000       1.78709000      -0.31241920      -0.67420681       1.15304510
O       -2.19638000       2.95319000       5.71597000       0.77862848       0.30841554      -0.88487696
O        8.09335000       2.88487000       2.93374000       0.23685438       1.63890946       0.32832973
O        2.72757000       1.63064000       5.65847000      -0.75099023       0.01018693      -0.13137690
O        3.30591000       1.60639000       3.03152000      -0.47928224       0.01058153       0.19447643
Zn       5.83694000       2.54394000       5.49142000      -1.76578768       0.50018318      -0.10923027
Zn       0.12229000       0.09515000       3.64766000       0.50973700      -0.11355654      -1.74149854
Zn       0.64539000       1.58206000       5.34876000       1.01593241      -0.10683752       1.17533306
Zn       5.26386000       1.10552000       3.44598000      -0.06134755       0.63103963       0.34608154
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.54070968 magmom=26.9841206 free_energy=-158.55685252 stress="-0.05752884832009154 0.007925555126163029 -0.004345357796148414 0.007925555126163029 -0.07638174366749567 0.0059361995653457 -0.004345357796148414 0.0059361995653457 -0.05925434627338185" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.27033000       2.86568000       7.38677000      -1.82892363       0.22208462       0.75705849
Cr       7.19186000       0.20318000       1.23235000      -0.07283420      -1.92673502      -0.50873628
Cr       3.43584000       1.50237000       7.45650000       0.17119965       0.15377232       0.87320850
Cr       2.20087000       1.51623000       1.43121000       0.50280859      -0.54293841      -1.06474419
Cr       4.76692000       1.45950000       0.08816000       1.56466840      -0.11078846      -1.48576416
Cr       9.77831000       0.11042000       0.12679000       1.83024753      -0.99120599      -1.64041280
Cr       7.88223000       1.45518000       4.17934000      -0.94509146       1.68579359       1.90685991
Cr       2.90682000       0.27216000       4.33295000      -0.08568315      -1.22809641       2.33528744
O       -2.75072000       1.43811000       8.39814000       0.46153997       0.58625900      -0.11589885
O        8.54488000       1.57770000       0.50899000      -2.11389593       0.00281383       0.50374656
O        2.10801000       2.92926000       8.33707000       0.92043314       0.62934435      -0.58416983
O        3.50362000       2.93250000       0.55143000      -1.15256173       0.08666967       0.34058329
O       -0.02107000       1.35747000       7.13450000      -0.47150193       0.29887172      -0.47662869
O        5.91076000       1.56341000       1.57947000       0.17828675       0.67190506       2.50092049
O        4.78209000       0.00451000       7.24103000      -0.25934605       0.28088703      -0.95426374
O        0.93436000       2.92457000       1.75324000       0.09585474       0.85271431       1.81354190
O       -2.07527000       0.05502000       5.60031000      -0.49836874      -0.82069741       0.11842319
O        8.01804000       0.06006000       2.92673000       0.74972460      -0.95912921      -0.20803612
O        2.66872000       1.70529000       5.73090000       0.20801743       0.06191458      -0.53561352
O        3.18497000       1.71488000       3.16066000       0.18903904       0.12176583      -2.28941811
Zn       5.78462000       2.66649000       5.60351000      -0.19411695       0.34729731      -1.04289542
Zn       0.10028000       0.03843000       3.68064000       0.59829641       0.18779863      -1.90004308
Zn       0.77338000       1.59974000       5.36008000      -0.27870098      -0.30336922       0.79008281
Zn       5.17415000       1.09447000       3.38216000       0.43090851       0.69306830       0.86691222
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.35700373 magmom=27.411448 free_energy=-158.36743486 stress="-0.0601525674503214 0.008126926395604537 0.010067212160383561 0.008126926395604537 -0.06701993743759915 -0.0024985408150576855 0.010067212160383561 -0.0024985408150576855 -0.057008847622800125" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.33288000       2.78824000       7.38404000      -1.07086574       2.15647919       0.46201220
Cr       7.20885000       0.13077000       1.20753000      -0.30741077      -0.69692296       1.58360253
Cr       3.38557000       1.42553000       7.56112000       1.20973474       1.68719982      -1.09243236
Cr       2.29065000       1.48040000       1.35026000      -1.22883581       0.03726783      -0.48111187
Cr       0.83056000       1.48140000       8.84317000      -1.20190820       1.06101825       1.43596038
Cr       0.04245000       2.94988000       0.08564000      -0.16853858       0.17088642      -0.20139186
Cr       7.82451000       1.48090000       4.24548000      -0.23042162       0.67936075      -0.31745606
Cr       2.77653000       0.32282000       4.41628000       1.20767307      -0.79000278      -1.30128245
O       -2.64174000       1.47797000       8.36218000      -0.04556251      -0.29511283      -0.93828378
O        8.51048000       1.48552000       0.51080000      -1.35666834       0.25641084       0.17239911
O        2.01209000       0.09193000       8.26011000       2.27951133      -1.04600004       0.13394249
O        3.38678000       0.00645000       0.43683000       0.90130033      -0.50728219       0.60232557
O       -0.01722000       1.47863000       7.11092000      -0.40929483      -1.26394233      -0.67652171
O        5.92079000       1.64352000       1.79948000       0.24506888      -0.33529204      -1.79930878
O        4.72946000       0.04684000       7.19756000       0.17180923      -0.60732941       0.72693614
O        1.02313000       2.91301000       1.90685000       0.07094596       0.52074396      -1.67807717
O       -1.97232000       2.94492000       5.51218000      -1.22851880      -0.10257753       1.92474811
O        8.00993000       0.08061000       2.94686000       0.68896488      -0.86320883      -0.17625844
O        2.76078000       1.76178000       5.72720000       0.40132351      -0.08239627       0.81228134
O        2.99000000       1.80461000       3.04110000       1.86225939      -0.75691682       1.63451285
Zn       5.70881000       2.81609000       5.64485000       0.41350048       0.15836788      -1.81998030
Zn       0.11486000       2.94992000       3.62334000       0.11501458       0.34424234      -0.63854796
Zn       0.88992000       1.59967000       5.39772000      -1.89543766      -0.04152721       0.22878652
Zn       5.09829000       1.11491000       3.38430000      -0.42364349       0.31653396       1.40314550
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.49112465 magmom=27.1923935 free_energy=-158.5050235 stress="-0.07500784011565076 -0.018154447963094383 0.006783199267115407 -0.018154447963094383 -0.08138913396132863 0.010334697545225846 0.006783199267115407 0.010334697545225846 -0.0647693009327427" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.45073000       2.82518000       7.40456000       1.83142960       1.36649427       1.28853257
Cr       7.21015000       0.00012000       1.28805000       0.01500003       0.86429775      -0.04570268
Cr       3.41432000       1.44954000       7.60901000       2.26210407       1.13836697      -0.75725906
Cr       2.33870000       1.45120000       1.25993000       0.68690196       1.05853531       0.78071891
Cr       0.91519000       1.55420000       8.78088000      -1.54757813      -0.47175319       0.36793487
Cr       0.17491000       2.81833000       0.01500000      -3.29059535       1.09377625       0.02290371
Cr       7.74646000       1.55367000       4.33230000       0.26568614      -2.67405272      -0.54599678
Cr       2.71735000       0.32904000       4.45665000       1.49258293      -1.85984498      -0.33306307
O       -2.59830000       1.47200000       8.21505000       0.46249840      -1.25252257      -0.29544270
O        8.26769000       1.43610000       0.53424000       1.21560590       0.44120297       0.80517259
O        2.26703000       0.06047000       8.24672000      -0.98683206      -0.69375548       0.40397679
O        3.45690000       2.93745000       0.40308000       0.53031113      -0.02047814       0.71278315
O       -0.15132000       1.41366000       7.07495000       0.59004875      -0.14775626      -0.39924819
O        5.94460000       1.63104000       1.68416000      -1.36311533      -1.87628172       0.96651617
O        4.67719000       2.93587000       7.33463000       1.65671186      -0.02314320      -1.49554920
O        1.13462000       0.04590000       1.69881000      -0.58325791      -0.97011354       1.01071710
O       -2.07267000       2.87325000       5.68038000      -1.88637891       1.60472769      -0.93588204
O        8.05987000       2.90102000       2.97544000       0.65169195       1.16565674       0.93781256
O        3.01194000       1.76146000       5.77830000      -1.65900303      -0.13503750      -0.85565360
O        3.00415000       1.71421000       3.14355000       0.86766123       0.14774030      -1.04944427
Zn       5.64173000       0.03221000       5.57783000      -0.40418376      -0.15087225      -0.10900251
Zn       0.14610000       2.91399000       3.52525000       0.29641942       0.28123656      -0.47439067
Zn       0.92276000       1.59318000       5.44259000      -1.56499989       0.25790445       0.36489363
Zn       4.99856000       1.15927000       3.47298000       0.46129103       0.85567229      -0.36532726
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.63174102 magmom=27.028493 free_energy=-158.64163249 stress="-0.08343448550213672 0.009628555484910994 0.006807172323207576 0.009628555484910994 -0.07540576500216024 0.005629274939423707 0.006807172323207576 0.005629274939423707 -0.05728331576463359" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.47790000       2.92604000       7.45160000       1.24661377      -1.56884685      -1.31584317
Cr       7.19560000       2.86429000       1.40761000      -0.89524622       0.67076993      -0.48596233
Cr       3.55564000       1.52537000       7.59549000       0.53844223      -1.58605224       0.04189771
Cr       2.41906000       1.47202000       1.23785000       0.07369315      -0.30923538       0.79694551
Cr       0.90934000       1.59706000       8.74044000      -0.03744426      -2.30204601       0.06644606
Cr      -3.91182000       2.74565000       8.79402000      -1.31200594       0.64888249       1.34882590
Cr       7.69528000       1.51348000       4.39952000       0.36955872      -0.15628133       0.33711119
Cr       2.76396000       0.24165000       4.46621000       0.47995843      -1.71565619      -1.02901284
O       -2.61007000       1.31532000       8.10986000       0.33672099       1.08276987       1.05351366
O        8.28811000       1.46302000       0.65387000       1.23018194      -0.60985197      -0.21493873
O        2.34468000       2.88766000       8.33045000      -0.21333971       1.26231409      -0.73977289
O        3.67003000       2.92027000       0.46046000      -1.51255387       0.88008035      -0.02847545
O       -0.18471000       1.34679000       7.05537000       0.53398819       1.14222378      -0.19305978
O        5.80912000       1.34838000       1.60209000       0.68838177       0.63100243       2.04441525
O        4.88220000       2.87037000       7.29374000      -1.39489800       1.06740061      -2.28304027
O        1.14987000       2.94870000       1.52862000       0.24978903      -0.11534937       2.43788702
O       -2.41596000       0.06860000       5.71891000       1.03313317      -0.67950037       0.62254408
O        8.09035000       2.93884000       3.14190000       0.08376751       0.51024589      -0.65858008
O        3.02405000       1.69209000       5.69975000      -1.13432130       0.05476845       1.60769808
O        3.08228000       1.61400000       3.13244000      -0.48094482       0.70089418      -1.31183685
Zn       5.56316000       0.19129000       5.47688000      -0.67907873      -0.79379724       0.28827095
Zn       0.19328000       2.89453000       3.42804000       0.45420237       0.17474096      -0.00745939
Zn       0.87801000       1.59429000       5.48642000      -0.82998768       0.02102732      -0.80817114
Zn       4.93217000       1.24170000       3.56524000       1.17138927       0.98949660      -1.56940249
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.1643471 magmom=26.9606533 free_energy=-159.17572252 stress="-0.05029449275683751 0.007546358511936664 0.008938285576061753 0.007546358511936664 -0.05553398734876858 0.0028745749190250574 0.008938285576061753 0.0028745749190250574 -0.05468807633471118" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.42974000       2.94841000       7.42492000      -0.56583775      -0.05950197       0.25959684
Cr       7.14093000       2.82054000       1.49234000       0.64310728      -0.10651385      -1.09199562
Cr       3.68909000       1.52155000       7.57448000      -2.04535204      -0.89251068       0.31895012
Cr       2.48602000       1.48577000       1.26728000      -2.12339092      -0.83020780      -1.24899375
Cr       0.90304000       1.52018000       8.73142000       1.13773521      -0.99659656       1.34740299
Cr      -4.00251000       2.73205000       8.78529000       0.74392513       1.42817624       1.84189902
Cr       7.68190000       1.47964000       4.46892000       0.52820472       1.75787396       0.04914310
Cr       2.84810000       0.09110000       4.43490000      -0.10473721       0.35051832      -0.70173761
O       -2.63630000       1.34558000       8.24864000       1.03126125       0.49576021      -0.04617695
O        8.53949000       1.41395000       0.69504000      -1.00023046      -0.42545420      -0.70859665
O        2.30908000       2.91692000       8.33159000       0.93361027       0.26677172      -0.12867245
O        3.66532000       0.02992000       0.45674000      -0.92628524      -0.30870286      -0.20776697
O       -0.14393000       1.48548000       7.09131000      -0.25367705      -0.06212237      -0.44666250
O        5.79837000       1.22055000       1.76817000       0.37918554       1.43689083      -0.02880107
O        4.89281000       2.95907000       7.10555000      -0.69112385       0.11225347       1.09904160
O        1.15198000       2.83889000       1.65973000      -0.11702282       0.76122428      -0.33560701
O       -2.46827000       0.08227000       5.77078000       0.72398332      -1.04559304       0.54226687
O        8.02378000       0.07017000       3.20635000       0.65193897      -1.11101388      -0.62835556
O        2.84469000       1.59599000       5.77685000      -0.59213409      -0.39052843       0.36039348
O        3.04005000       1.61400000       2.99827000       1.08759738      -0.39065963       2.52433467
Zn       5.46704000       0.28343000       5.37998000       0.71584052      -1.25659080       0.11878925
Zn       0.25282000       2.88859000       3.36490000      -0.46762814       0.15698506       0.69841396
Zn       0.80242000       1.59445000       5.47326000      -0.08907920      -0.13652698      -1.39392009
Zn       4.93864000       1.36343000       3.57605000       0.40010920       1.24606894      -2.19294567
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.0022387 magmom=26.8739889 free_energy=-159.01273577 stress="-0.0658827103202229 0.010285938495202391 0.0014911612296571093 0.010285938495202391 -0.08653417441628419 -0.014256124632872935 0.0014911612296571093 -0.014256124632872935 -0.06376766389150397" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.39363000       0.00281000       7.40615000       0.08075371       1.01112442       2.50165641
Cr       7.10665000       2.78970000       1.52648000       1.69979256       1.25405262      -1.37605397
Cr       3.67664000       1.47524000       7.55819000      -3.29328912       0.56678229       0.60242847
Cr       2.43782000       1.45947000       1.27327000      -0.67321470      -0.15246042       0.54406730
Cr       0.95048000       1.38734000       8.79899000       0.14100722       1.02104266       0.22252427
Cr       0.02316000       2.80414000       0.03371000       1.11071652       0.96770944       0.11975732
Cr       7.70683000       1.52132000       4.53122000       0.73031847      -1.65704260      -0.93604341
Cr       2.91899000       2.92806000       4.39456000      -1.29289873       1.13741127       2.88077861
O       -2.59607000       1.49241000       8.42193000      -0.20162257      -0.59291545      -1.72674572
O        8.67904000       1.32233000       0.54207000      -1.00911618       0.58700554       0.44627351
O        2.38064000       0.01671000       8.34783000       0.82054557      -0.81088233       0.33557786
O        3.53921000       0.03095000       0.39205000       0.19853523      -0.70463797       1.22916074
O       -0.12865000       1.59734000       7.14270000       0.23365341      -1.43007926      -1.15866524
O        5.92737000       1.35839000       1.82550000      -1.01783169      -0.62945850      -0.56832463
O        4.79889000       0.05177000       7.18672000       1.90007773      -1.19909318      -1.36907692
O        1.14002000       2.85900000       1.66234000      -0.16299590       0.66084800       0.45245392
O       -2.28411000       2.89242000       5.81981000      -1.52208127       1.45636627      -0.63228947
O        7.97398000       2.94524000       3.20870000       0.79242486       0.26906799       0.03685460
O        2.62946000       1.44192000       5.86432000       0.76439779       0.12112374      -0.81048437
O        3.07652000       1.51281000       3.18336000       0.01898693      -1.11108130      -2.46580635
Zn       5.39764000       0.30074000       5.28779000       1.01249145      -1.24603287       1.68503524
Zn       0.28943000       2.89307000       3.36162000      -0.93525734       0.22801621       0.96463244
Zn       0.72055000       1.58607000       5.37555000      -0.21792914      -0.31106323      -0.38457501
Zn       4.98185000       1.54644000       3.49195000       0.82253519       0.56419667      -0.59313561
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.40197623 magmom=26.8501116 free_energy=-159.4143005 stress="-0.04884637283055779 -0.01192385812024951 -0.0034807386761238654 -0.01192385812024951 -0.0704959694728308 0.004715175837622609 -0.0034807386761238654 0.004715175837622609 -0.06250701665462725" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.35415000       0.05687000       7.49425000      -0.45279846      -0.93609911      -0.18883367
Cr       7.17425000       2.83438000       1.50550000       1.82822674       0.81728291      -1.07039398
Cr       3.50410000       1.43687000       7.54684000       2.13800231      -0.45078827      -0.13033645
Cr       2.33785000       1.42355000       1.30188000       1.37875236       0.81433307       0.05345593
Cr       5.04507000       1.30020000       0.02247000      -1.61819376       1.08617422      -1.79576904
Cr       0.05133000       2.93267000       0.13932000      -0.57192224      -0.47468407      -3.44505735
Cr       7.77861000       1.48872000       4.54697000       0.16210320      -0.84227679      -0.84199972
Cr       2.92251000       2.84468000       4.48709000      -0.72609625      -0.98154301      -0.31739091
O       -2.56567000       1.55307000       8.33084000      -0.25937436      -0.55536596       0.07091430
O        8.61668000       1.37053000       0.44790000      -0.80975154       0.84778523       1.63898734
O        2.46905000       2.90214000       8.46296000      -0.46847384      -0.45681290      -1.09338349
O        3.55759000       2.89072000       0.50130000      -0.33558602       0.13198475       0.58891973
O       -0.07901000       1.47081000       7.11344000       0.05022130       0.45489901      -0.38218641
O        5.93919000       1.40282000       1.67462000      -0.04874194      -0.59227812       2.09707487
O        4.92068000       2.88440000       7.15784000      -1.25070465       0.29466882      -0.42885035
O        1.11427000       0.02344000       1.68662000      -0.35574906      -0.94403335       1.42658939
O       -2.27438000       0.00971000       5.75218000      -0.41828033       0.11967570       1.57023053
O        8.00026000       2.86886000       3.21675000       0.78888222       0.95979394      -0.50252842
O        2.59841000       1.31419000       5.78719000       0.05725832       0.72777042       0.47949825
O        3.07559000       1.27375000       3.11232000       0.56982579       1.19284882      -0.17362388
Zn       5.37945000       0.25146000       5.26114000       1.24271102      -0.27764876       1.30335474
Zn       0.28267000       2.91241000       3.42104000      -0.95601432       0.39948433      -0.14279571
Zn       0.62266000       1.55819000       5.23921000       0.24592138      -0.66549886       1.33744012
Zn       5.06620000       1.77073000       3.38207000      -0.19021784      -0.66967202      -0.05331583
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.28318754 magmom=27.154173 free_energy=-159.29581473 stress="-0.04254082437301285 -0.00212020268296253 0.006834452892298753 -0.00212020268296253 -0.05197704830346255 0.0033623233980971095 0.006834452892298753 0.0033623233980971095 -0.04554302019059895" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.33688000       0.05709000       7.56362000      -0.50885238      -1.34459289      -0.61346097
Cr       7.33906000       2.93023000       1.43615000      -1.00231943      -0.28875048      -0.84696504
Cr       3.44364000       1.37365000       7.52098000       1.90820216      -0.38884027       0.46096935
Cr       2.30449000       1.42627000       1.35025000       0.58197402       0.24673537       0.13864822
Cr       4.99613000       1.27826000       0.01706000      -0.29852717       0.65648999      -0.08555986
Cr       0.04303000       0.07416000       0.06793000      -0.37288447      -0.59744450      -1.16270196
Cr      -2.00747000       1.41656000       4.51233000      -0.64673527       1.84869458       0.10038517
Cr       2.87764000       2.73473000       4.56196000       0.21111373       0.76206081      -2.93133904
O       -2.56862000       1.50979000       8.25955000       0.51337025      -0.07501203       0.93015348
O        8.45583000       1.55801000       0.61173000       0.19215279      -1.23983221      -0.05135590
O        2.36257000       2.77038000       8.43026000      -0.41189617       0.77903769      -0.65282258
O        3.63707000       2.82457000       0.66041000      -0.74628758       0.41144924      -0.86219759
O       -0.01891000       1.39429000       7.11953000      -0.21579319       0.88668552      -0.31532652
O        5.93371000       1.31324000       1.71861000       0.95105447       0.65199911       0.56477400
O        4.82444000       2.79975000       7.12988000      -0.93869997       0.75543400       0.05119046
O        1.04266000       0.00387000       1.79789000       0.27607820      -0.41224204      -1.02831717
O       -2.30111000       0.11076000       5.85883000      -0.24174101      -1.45222968      -0.16499510
O        8.10854000       2.93767000       3.17779000       0.13781988      -0.29469361       0.08378666
O        2.65851000       1.29613000       5.75293000      -0.64956749      -0.54302065       1.39697925
O        3.12617000       1.22938000       3.04668000       0.63498204       0.64089861       1.77399153
Zn       5.41689000       0.18762000       5.29065000       1.13848058       0.02140525       0.98191667
Zn       0.22998000       2.95122000       3.48671000      -0.50831918       0.10072698      -1.08483319
Zn       0.53620000       1.49866000       5.16680000       0.92071642      -0.41432283       2.95542065
Zn       5.14370000       1.96110000       3.29213000      -0.92432122      -0.71063596       0.36165946
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.63329068 magmom=27.1475388 free_energy=-158.6452942 stress="-0.06597341544480988 0.015462553708735281 0.012733712622652696 0.015462553708735281 -0.07485292858044432 -0.019131794224218904 0.012733712622652696 -0.019131794224218904 -0.03951088562158103" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.34787000       2.94272000       7.57450000      -0.44844347      -0.34621323       0.22276698
Cr       7.44245000       0.05124000       1.34773000      -2.14555504      -1.62521776       0.91818732
Cr       3.48246000       1.29822000       7.51091000      -2.63344883       1.93966191       1.28018092
Cr       2.32244000       1.44246000       1.43144000      -0.02616191      -0.75674075      -0.02762999
Cr       4.93246000       1.30272000       0.00084000       1.28862738       0.48618679       1.20407373
Cr       5.80873000       0.13110000       8.77175000       0.65414330      -1.46295551       0.80836508
Cr      -1.97307000       1.42795000       4.48954000      -1.25025773       0.94029704       0.76082524
Cr       2.83898000       2.66217000       4.49715000      -0.05404431       2.27063034       1.54931122
O       -2.55780000       1.44189000       8.40731000       1.04637068       0.44386723      -1.00050381
O        8.48457000       1.52402000       0.69499000       0.57733410      -0.12749017      -1.38233623
O        2.13586000       2.76996000       8.29279000       1.53944800       0.51668698       0.38039486
O        3.62355000       2.82722000       0.62975000      -0.36611233       0.27224442       0.01320614
O       -0.04385000       1.46197000       7.17522000      -1.05331782      -0.25408825      -1.02985792
O        6.09123000       1.32285000       1.77864000      -0.86495255       1.14378903      -0.56039514
O        4.60019000       2.86029000       7.21799000       2.53129262      -1.01257845      -1.71982726
O        1.00583000       2.87558000       1.63577000       0.19478226       0.79067379       1.67659929
O       -2.29531000       2.93165000       5.87803000      -0.26682630      -0.01094228      -0.67326379
O        8.15139000       0.01942000       3.16624000      -0.65350430      -0.67408020      -0.52408363
O        2.65085000       1.22600000       5.84573000      -0.91299680      -0.17594545      -1.02781190
O        3.21288000       1.32746000       3.26427000       0.05257943      -1.38016302      -2.46253429
Zn       5.50915000       0.12791000       5.35638000       0.44158868      -0.02536699       0.56679639
Zn       0.16071000       0.03231000       3.50499000       1.09501456      -0.58756828      -1.87486569
Zn       0.49408000       1.41956000       5.24038000       1.53625877       0.26759873       2.34963648
Zn       5.18103000       2.11334000       3.23935000      -0.28181840      -0.63228590       0.55276600
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.70641676 magmom=27.3450038 free_energy=-158.7178719 stress="-0.0614419908903966 0.007318283969307562 0.02062804177200986 0.007318283969307562 -0.07559369133692954 -0.01334627859525436 0.02062804177200986 -0.01334627859525436 -0.05796971915844349" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.40291000       2.83843000       7.56935000      -1.05384784       1.55079381       0.59588177
Cr       7.42274000       0.05806000       1.31113000      -0.47229847      -0.89509005      -0.32032509
Cr       3.39977000       1.30902000       7.53555000       0.16104102       0.70000694      -1.13295908
Cr       2.33690000       1.42220000       1.53134000      -0.69778207       0.07459912      -2.52051360
Cr       4.93268000       1.37477000       0.03950000      -0.14792867       0.63010693      -0.09786120
Cr       5.82222000       0.09865000       8.66424000       2.58168070      -2.07385914       1.67982185
Cr      -2.01182000       1.47791000       4.50190000      -0.04218984      -2.35147045      -1.86098709
Cr       2.80603000       2.69701000       4.47406000       0.26097018      -0.29493462       0.29587027
O       -2.49602000       1.42534000       8.43808000      -0.75023948       0.02864461      -1.03012793
O        8.69974000       1.41375000       0.44663000      -2.26011322       1.46745022       0.52209095
O        2.10649000       2.88095000       8.24525000       1.36826424      -0.29122967       0.24434199
O        3.56924000       2.86864000       0.54899000       0.04798038      -0.10668991       1.04966572
O       -0.24192000       1.45199000       7.18721000       1.37830368      -1.46911938      -0.40768605
O        6.14274000       1.54027000       1.63746000      -1.12129948       0.10464657       0.66907598
O        4.74276000       2.82688000       7.12010000      -0.62239325       0.19672798      -1.07986676
O        1.02445000       2.93013000       1.62317000      -0.22605416      -0.12712112       1.52172362
O       -2.25941000       2.79564000       5.76208000      -0.26262312       2.26310720       2.12957622
O        8.00667000       2.91640000       3.12498000       0.80877925       0.44952641       0.36898425
O        2.52031000       1.14365000       5.76904000      -0.12303639       1.14984168       0.68702463
O        3.21944000       1.25458000       3.18668000       0.65504419      -0.01168122      -0.02874570
Zn       5.64381000       0.06027000       5.44602000      -0.41919225      -0.02923799      -0.61973978
Zn       0.14096000       0.04873000       3.44002000       0.24874710      -0.36676074      -0.27573375
Zn       0.51896000       1.34151000       5.44500000       0.76818628       0.12938528      -0.67402565
Zn       5.20713000       2.25338000       3.22700000      -0.07999879      -0.72764245       0.28451442
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.8442958 magmom=27.5739266 free_energy=-157.85329381 stress="-0.08648398783325949 -0.021689789208538177 0.027643577146872322 -0.021689789208538177 -0.07074303424388104 0.022167227188888965 0.027643577146872322 0.022167227188888965 -0.09095045308253195" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.50542000       2.79336000       7.58508000       2.24842385       0.32600163       0.57262927
Cr       7.37313000       0.02007000       1.26928000       0.78784142       1.40213684      -0.80923983
Cr       3.30778000       1.38608000       7.48558000       3.34432494       0.67993638      -1.53070119
Cr       2.30841000       1.39967000       1.51173000       0.80684937       0.85326300      -1.77228078
Cr       4.92839000       1.48890000       0.06348000      -1.06074609      -0.41392669      -1.19753033
Cr      -3.91355000       2.91185000       8.65520000      -3.08477654       0.04002689       0.97383535
Cr       7.78914000       1.43637000       4.45036000       0.53323175       0.26402369       0.09581752
Cr       2.78721000       2.74710000       4.47782000       0.58423044      -0.69091951      -0.96904530
O       -2.62412000       1.39887000       8.29463000      -0.02088435      -0.83269317       0.57952343
O        8.60714000       1.48644000       0.20949000      -0.28690247      -0.51490792       2.04542217
O        2.28404000       0.00142000       8.28698000      -0.51265567      -0.64603948      -0.07170549
O        3.55927000       2.91956000       0.60346000      -1.15373244      -0.29878631       0.52580812
O       -0.27625000       1.23598000       7.25796000       0.58523538       1.28167323       0.24697913
O        6.00797000       1.75487000       1.56299000      -0.31861823      -1.53804544       2.55605732
O        4.80002000       2.76182000       6.99856000      -1.38284471       0.70618797       0.77830297
O        1.03832000       0.02595000       1.77513000      -0.18833535      -1.18549777      -1.52810814
O       -2.16289000       2.95617000       5.83558000      -0.56778359      -0.50992970      -0.83602315
O        7.92831000       2.90243000       3.13845000       1.03519689       0.26203920      -0.37964206
O        2.45426000       1.26761000       5.72970000       0.81239029       0.17779627       0.93554299
O        3.26476000       1.13407000       3.09686000       0.61589040       1.16730816       1.16662698
Zn       5.78184000       2.94952000       5.48467000      -0.75358406       0.10121342      -1.26388709
Zn       0.14464000       0.04328000       3.37130000      -0.84563216      -0.14981054       2.22203671
Zn       0.57537000       1.26546000       5.62866000      -0.76623648       0.05987733      -2.41255434
Zn       5.22992000       2.37070000       3.24900000      -0.41088259      -0.54092747       0.07213573
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.71995776 magmom=27.4947231 free_energy=-157.72832996 stress="-0.08338447531040144 -0.005856680017783968 0.011982796846962955 -0.005856680017783968 -0.07997953818975113 0.010727143784820856 0.011982796846962955 0.010727143784820856 -0.08163930171736533" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.52056000       2.77587000       7.62750000       1.49820073       0.39266388      -0.22931242
Cr       7.34847000       0.03954000       1.19519000      -1.33109559      -0.22327435       1.56334371
Cr       3.40585000       1.48692000       7.36796000       0.89200877      -1.29070576       3.12248801
Cr       2.31587000       1.40949000       1.39778000       0.24025421      -0.74490134       1.32072254
Cr       4.88278000       1.58862000       0.04052000       1.79015442      -0.59611492       2.59347170
Cr      -3.94038000       2.74676000       8.70459000      -4.16751958       0.95311589       0.98048868
Cr       7.75991000       1.39956000       4.38678000       0.81505545       1.96526037      -0.21037554
Cr       2.80071000       2.76902000       4.42998000       0.29374808       1.03006290      -0.16545570
O       -2.79387000       1.27683000       8.25308000       2.19746201      -0.25589902      -0.58224191
O        8.39832000       1.47689000       0.36298000       0.69896798       0.43561251       0.74676690
O        2.32136000       0.00590000       8.35804000      -0.56755484       0.47141339      -1.41762175
O        3.44684000       2.90643000       0.71813000      -0.11258992      -0.44171141      -0.61563113
O       -0.18543000       1.24196000       7.41207000      -1.25448639       0.12491260      -2.82824500
O        5.87681000       1.67482000       1.76831000       1.64782800      -0.76489327      -1.02243388
O        4.63540000       2.85973000       7.07701000       1.97130573       1.39299239      -1.41416647
O        1.03415000       2.84628000       1.62236000      -0.63415359       0.29917586       1.27271129
O       -2.07614000       0.07758000       5.78757000      -0.37473739      -1.60842449       0.37180398
O        8.01540000       2.93610000       3.09855000       0.47777630      -0.50851364      -1.08462837
O        2.58583000       1.42900000       5.75198000      -1.48121418      -1.42158303      -0.81327380
O        3.32247000       1.25330000       3.23464000      -0.35662238       0.78002837      -1.72401416
Zn       5.87536000       2.88517000       5.45602000      -1.80028289       0.19922595       0.99811494
Zn       0.12554000       0.02730000       3.41523000       0.50327930      -0.21120177       0.55605631
Zn       0.59863000       1.19345000       5.67682000      -0.10398217       0.14007785      -1.65714056
Zn       5.22340000       2.46313000       3.30218000      -0.84180208      -0.11731895       0.23857262
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.1069822 magmom=27.5636185 free_energy=-158.1171725 stress="-0.0853077333145417 0.021108820282942926 0.018830106960951606 0.021108820282942926 -0.07230044213986823 -0.01745623540308247 0.018830106960951606 -0.01745623540308247 -0.04710237920730494" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.47943000       2.77605000       7.65342000       0.15037747       0.41695120      -1.64505389
Cr       7.25532000       0.04617000       1.21177000      -1.10954748      -0.85781840       1.28424542
Cr       3.57114000       1.54550000       7.37093000      -2.98584717       0.51128896       0.68790662
Cr       2.32803000       1.37816000       1.35839000      -2.35811400      -1.30864126       0.65387161
Cr       4.91341000       1.64709000       0.11950000       0.52759724      -1.69612584      -0.92741463
Cr       5.70778000       2.62993000       8.79188000       1.25595520       1.88835904      -0.38728168
Cr       7.78470000       1.44531000       4.32051000       0.76835120      -0.83839164      -0.57735631
Cr       2.84299000       2.85529000       4.36160000      -0.49474860       1.64149852       1.03948630
O       -2.71498000       1.16212000       8.21435000       0.27802642       0.87805487       0.48987275
O        8.34614000       1.50519000       0.63864000       0.17778314      -0.06803116      -1.75133007
O        2.17225000       0.07916000       8.26276000       1.43687326       0.56970513      -0.22871732
O        3.40051000       2.80853000       0.66660000       0.62838482       0.58483867      -0.26367008
O       -0.21563000       1.39526000       7.29146000       0.36816281      -1.00182730       0.07108158
O        5.98070000       1.44340000       1.76420000      -0.53429336       1.17514557       0.96863201
O        4.76582000       0.16297000       7.02042000       1.09225281      -1.52097308      -0.11864628
O        0.93240000       2.71584000       1.56182000       0.79989510       0.61430477       2.41281918
O       -1.99820000       2.83664000       5.70962000      -0.73374382       0.59999198       0.43220472
O        8.13160000       2.92008000       2.94745000      -0.43177206       0.16954049       0.93296439
O        2.60356000       1.38115000       5.66261000       0.04562736       0.21624345       0.83721315
O        3.20637000       1.50551000       3.12438000       0.51445093      -1.55317543      -1.63155111
Zn       5.88829000       2.83176000       5.46059000      -0.44581755       0.52695786       1.14562527
Zn       0.13550000       2.95850000       3.51571000       0.76784973      -0.37495818      -0.84595103
Zn       0.60810000       1.12626000       5.61300000       0.26815208       0.35576549      -0.79967606
Zn       5.17869000       2.54436000       3.37302000       0.01414451      -0.92870370      -1.77927452
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.98562152 magmom=27.4253955 free_energy=-157.99394585 stress="-0.06742833877207455 0.00873855984929374 -0.005081122813997313 0.00873855984929374 -0.05480456244340674 -0.02499840173051663 -0.005081122813997313 -0.02499840173051663 -0.06434870327125423" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.43267000       2.80424000       7.57506000      -0.01795276       0.05025412      -0.20719247
Cr       7.13114000       2.95934000       1.31640000       1.73948215       0.01169504      -0.85209825
Cr       3.59018000       1.60195000       7.39543000      -1.59312956      -0.62937446       0.01064893
Cr       2.20847000       1.28591000       1.35745000      -0.81881333      -0.33261835      -2.17724548
Cr       4.98641000       1.61393000       0.14526000      -1.32320604      -1.30035439      -2.72885319
Cr       9.66252000       2.64647000       0.01749000       4.32508831       2.54594249       0.56548327
Cr       7.86112000       1.45250000       4.24716000       0.15198146      -1.59518001       0.59029621
Cr       2.86642000       0.04277000       4.32186000      -0.32049826      -0.96288982      -0.21944802
O       -2.65800000       1.23187000       8.30284000      -0.13920814       0.22774080       0.23498461
O        8.34111000       1.48100000       0.57795000      -1.97283446      -1.05815068      -0.09195118
O        2.17405000       0.19325000       8.19800000       1.36064252      -0.62538338       0.70272670
O        3.48747000       2.77678000       0.54439000      -1.22738816       0.63083935       0.99403751
O       -0.18514000       1.37962000       7.23069000       0.70263491      -0.58234284      -0.23174713
O        5.95707000       1.45526000       1.79980000      -0.78147080       0.81808708       1.51734799
O        4.99282000       0.18722000       7.09456000      -1.66321424      -0.21263331      -0.00486123
O        0.90586000       2.69262000       1.76725000       0.18622862       0.44648236      -0.11971773
O       -1.99985000       2.74119000       5.66478000      -0.93177030       1.54993392       0.49835534
O        8.07989000       2.92261000       2.97686000       0.15141391       0.11818434      -0.04591736
O        2.68810000       1.39457000       5.67098000      -0.06145973       1.35630849       0.17722346
O        3.09408000       1.53634000       2.91805000       1.64297644      -0.11716594       2.85284604
Zn       5.88102000       2.80501000       5.49737000       0.17255719       0.24508101       0.18300247
Zn       0.19283000       2.90728000       3.58990000       0.11663195      -0.71240393      -1.25906294
Zn       0.62387000       1.08599000       5.49402000       0.38584120       1.00923239       0.84714593
Zn       5.13287000       2.57738000       3.37532000      -0.08453286      -0.88128427      -1.23600348
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.57334759 magmom=27.4200209 free_energy=-157.58261517 stress="-0.06574065530765734 -0.017525102548294532 -0.01593261890018961 -0.017525102548294532 -0.06891806748800612 -0.002397317898748358 -0.01593261890018961 -0.002397317898748358 -0.08962271725591765" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.37714000       2.83384000       7.46825000       0.04065894      -0.50619963       1.73971369
Cr       7.10923000       2.91266000       1.38891000       0.20954344       0.71281710      -1.90183645
Cr       3.51512000       1.61755000       7.41288000       0.34968509      -0.77596372       1.29417093
Cr       2.05991000       1.19289000       1.30765000       4.35110112       1.91128748       1.66605831
Cr       4.99205000       1.50371000       0.02987000      -1.46432318       0.00208213       0.48357947
Cr       9.77965000       2.80549000       0.12843000      -0.78784190       0.28367121      -0.21298892
Cr      -1.91575000       1.39347000       4.23149000      -0.62620125       0.84530941       2.46922627
Cr       2.87457000       0.14742000       4.29699000       0.02606322      -1.78535539       2.60423041
O       -2.69858000       1.38839000       8.42298000      -0.23496136      -0.61911829      -2.11550715
O        8.17044000       1.33721000       0.44809000       1.59996753       1.79662747       1.87260721
O        2.34752000       0.18470000       8.28807000      -0.80370161      -1.09187651      -0.45062934
O        3.42407000       2.82225000       0.53915000      -0.66092710      -0.51203320      -0.01250787
O       -0.05246000       1.26738000       7.20899000      -0.47728193       0.79477496      -1.31657704
O        5.75107000       1.61839000       1.92149000       1.15964279      -1.69552900      -1.54701763
O        4.89128000       0.08987000       7.27243000      -0.40889562      -0.00226427      -2.22062058
O        0.92231000       2.72377000       1.83613000      -0.73779802      -0.59971266       0.01396767
O       -2.08328000       2.90909000       5.65946000       0.15702046      -0.27660893      -0.07208664
O        7.98074000       2.90810000       3.05019000       1.09390281      -0.69478425      -1.05614893
O        2.81839000       1.63450000       5.65726000      -1.15341849      -0.35543204      -0.33999698
O        3.11522000       1.50544000       3.11244000      -0.04297216       1.55847075      -2.66964518
Zn       5.87448000       2.79395000       5.53242000      -1.34805823       0.37219750       0.47187667
Zn       0.26221000       2.81474000       3.61390000      -0.39169613      -0.76314107      -0.98741168
Zn       0.66226000       1.10110000       5.40189000       0.72098361       1.30590412       1.49074694
Zn       5.07982000       2.56888000       3.33310000      -0.57049204       0.09487683       0.79679683
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.37690727 magmom=27.4194596 free_energy=-158.38651268 stress="-0.05762974992351105 -0.002675492311115866 -0.010963370556006057 -0.002675492311115866 -0.054704627200362156 0.012297891052836414 -0.010963370556006057 0.012297891052836414 -0.07589555808727477" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.32110000       2.83937000       7.43907000      -1.56431313      -0.11808860       0.68424770
Cr       7.12539000       2.91443000       1.36840000       0.00880713       0.44508388      -0.58799483
Cr       3.45538000       1.57415000       7.48074000       0.41125245      -1.26238938       0.72843509
Cr       2.13677000       1.21134000       1.34974000       1.32793758       1.60107417      -0.72688660
Cr       0.84965000       1.38244000       8.77945000      -0.51086923       0.24506506       1.34821446
Cr      -0.02249000       0.02200000       0.19013000      -2.47965523      -0.72613312      -3.39427303
Cr      -1.86228000       1.37511000       4.33546000      -0.70752839       0.90100930      -0.43321300
Cr       2.88519000       0.18543000       4.38414000       0.25776257       1.27692412      -0.83335812
O       -2.82966000       1.43500000       8.27702000       0.96168609      -0.35458609       0.16466613
O        8.35285000       1.49634000       0.58999000      -0.14145862      -0.08815937      -0.05295304
O        2.29065000       2.95082000       8.36360000       0.03729492       0.46691376      -0.94442352
O        3.31257000       2.79427000       0.50049000       0.54291693      -0.48483560       0.14452580
O       -0.00727000       1.30543000       7.08128000      -0.90005164       0.19525496      -0.44513214
O        5.72008000       1.50110000       1.69663000       1.02143759      -0.19354259       1.34194156
O        4.71336000       2.95046000       7.18013000       0.96321649       1.16637818      -0.01526214
O        0.87066000       2.68468000       1.77353000       1.15351084       0.22955998       1.53187733
O       -2.08643000       0.05390000       5.66745000      -0.55333463      -1.75990537       0.74398972
O        8.03039000       2.81032000       3.03386000       0.66169650       0.67028155       0.29010445
O        2.80794000       1.76222000       5.63463000      -0.84072891      -2.02516655       1.65064406
O        3.05524000       1.64757000       3.01571000       0.42915633      -0.29172417       0.30614021
Zn       5.80604000       2.80195000       5.57870000      -0.47647687       0.26662436      -0.20180586
Zn       0.31125000       2.68328000       3.60052000      -0.66732526       0.14141221      -0.90527763
Zn       0.73639000       1.18231000       5.36649000       0.40885570       0.56858990       0.38805562
Zn       5.00845000       2.55474000       3.31821000       0.65621078      -0.86964061      -0.78226224
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.96426513 magmom=27.4286692 free_energy=-157.97195164 stress="-0.06805057673701388 0.01293502571498764 0.009151054552699163 0.01293502571498764 -0.06497057190737408 -0.009578027859586155 0.009151054552699163 -0.009578027859586155 -0.06271208297236938" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.35289000       2.83726000       7.44445000      -2.30568920       0.27485072       0.37052343
Cr       7.15395000       2.93256000       1.32574000       1.12928877      -0.88936331       0.94828077
Cr       3.43118000       1.47477000       7.57671000      -0.24373913       0.47849257       0.08912004
Cr       2.29222000       1.31955000       1.36590000      -1.70910964      -0.30048777      -1.62017063
Cr       0.74495000       1.27590000       8.75171000       0.92086849       0.43463097       0.83912980
Cr       9.78377000       0.14380000       0.08578000       0.76415061      -1.28467702      -0.58155277
Cr      -1.85869000       1.40142000       4.42842000      -0.60356381      -0.99710630      -0.52908813
Cr       2.90087000       0.25132000       4.45794000       0.25783800      -1.21113072      -0.66803600
O       -2.83471000       1.42110000       8.15829000       1.43407397       0.20021270       0.44638458
O        8.57586000       1.65366000       0.71375000      -1.54045696      -1.09707999      -1.08072075
O        2.12422000       2.81969000       8.30799000       1.27108224       0.82689371      -0.34357729
O        3.37395000       2.71305000       0.44289000       0.65673775       0.57888072       0.78439181
O       -0.14021000       1.39552000       7.03018000      -0.04332693      -0.71843051      -0.30897169
O        5.84716000       1.32583000       1.56361000      -0.92559326       1.20472601       2.18940210
O        4.65230000       0.06395000       7.15112000       0.74663592      -0.35168310       0.83313350
O        0.98552000       2.72716000       1.75635000       0.44952292       0.98992035      -0.39955633
O       -2.08847000       2.84679000       5.72929000      -1.35675282       0.46588474      -0.43274561
O        8.14753000       2.84130000       3.11192000      -0.27976031       0.62477440      -0.60327394
O        2.70934000       1.58122000       5.79625000       0.02820763       1.06514799       0.19580238
O        3.04677000       1.75837000       3.01555000       1.36040169      -0.44345970       1.66362988
Zn       5.71321000       2.82280000       5.60246000       0.45036257       0.12567280      -0.90358300
Zn       0.32598000       2.56127000       3.55594000      -0.71783945       1.07245455      -1.18926080
Zn       0.82601000       1.28736000       5.34228000      -0.94373394      -0.15213085       0.96340860
Zn       4.96827000       2.50547000       3.28523000       1.20039490      -0.89699294      -0.66266996
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.96300971 magmom=27.4258276 free_energy=-157.97599276 stress="-0.08295958253568345 0.010080823219062668 0.020149821037758087 0.010080823219062668 -0.08752016309536703 -0.0125461626571252 0.020149821037758087 -0.0125461626571252 -0.0587060595123621" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.51212000       2.84638000       7.45680000       0.69114785      -0.02189511       0.18527900
Cr       7.22510000       2.90437000       1.35923000      -0.26041380       0.22797921       1.09219532
Cr       3.39566000       1.41509000       7.65713000       0.14653029       1.17640344      -0.07051923
Cr       2.35854000       1.42699000       1.31343000       0.34892136       0.55436886       0.45879830
Cr       0.71638000       1.21055000       8.77684000       2.39392182       1.60650210       0.23374718
Cr       5.71912000       0.17742000       8.81147000       2.58408751      -1.12180309       2.53495638
Cr      -1.89447000       1.39082000       4.46808000      -0.34424628      -0.44273774      -0.88392555
Cr       2.92319000       0.25759000       4.49895000       0.29827086      -1.80460497       1.50601107
O       -2.63170000       1.41355000       8.17924000      -0.36402109      -0.28833160       0.67044783
O        8.53995000       1.62094000       0.59410000      -1.04534455      -0.39119013       0.17725893
O        2.11035000       2.82849000       8.24090000       0.62198711       0.19020303       0.90819455
O        3.60678000       2.74778000       0.47929000      -1.47550785       0.15847215       0.50887708
O       -0.27882000       1.34924000       7.07331000       0.92024142      -0.12690682      -0.77306212
O        5.84241000       1.35007000       1.74557000      -0.43363293       0.00903344      -0.06901928
O        4.68740000       0.06438000       7.30933000      -0.49517173      -1.03765562      -2.86157851
O        1.17611000       2.95898000       1.61554000      -1.72486215      -0.83582087       1.11316590
O       -2.23299000       2.77221000       5.71754000      -0.89722690       1.45432263       0.69658357
O        8.15353000       0.00613000       3.14396000       0.33231164      -1.16389151      -0.96642014
O        2.69762000       1.53154000       5.93601000      -0.25891530       1.01286474      -1.11485998
O        3.17907000       1.70725000       3.28944000      -0.47061998      -0.08587837      -2.65765803
Zn       5.64032000       2.85099000       5.56816000      -0.38110675       0.16760777      -0.57332807
Zn       0.30757000       2.50255000       3.46202000      -0.19669198       1.35873363      -1.27974063
Zn       0.86181000       1.37416000       5.35144000      -1.43356550      -0.22962145       1.16623195
Zn       4.99866000       2.41505000       3.23079000       1.44390693      -0.36615374      -0.00163551
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.54422644 magmom=27.4477938 free_energy=-158.554687 stress="-0.08215017900103913 0.0001745884294955754 0.021921491934180647 0.0001745884294955754 -0.06783489862418045 0.0036583056973290224 0.021921491934180647 0.0036583056973290224 -0.06895536720217257" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.63598000       2.85368000       7.46418000       3.67292736      -0.53939460      -0.14234399
Cr       7.28282000       2.87313000       1.45946000      -1.87551337       0.35928741      -1.81393281
Cr       3.35993000       1.42126000       7.69776000       1.41985107       0.19446387      -2.61185068
Cr       2.42125000       1.56670000       1.29798000      -0.89403266      -1.23395458       2.22792466
Cr       0.82237000       1.24642000       8.82182000      -0.12523476       1.71314686       0.07378989
Cr       5.83424000       0.13993000       8.79276000      -1.17448758      -1.15716065       0.76666824
Cr      -1.95605000       1.36714000       4.44693000      -0.24061699       1.22439491      -0.16315871
Cr       2.96477000       0.15913000       4.59830000       0.14998334      -0.28587663      -1.17132511
O       -2.52294000       1.36247000       8.36399000      -0.74069828       0.83865721      -0.86713882
O        8.33593000       1.47942000       0.50880000       0.63607601      -0.15866173       2.05315312
O        2.19557000       2.88215000       8.38350000       0.42183863      -0.64798749       0.22612325
O        3.65481000       2.82469000       0.56632000      -0.70217185       0.47999365      -0.37236695
O       -0.25992000       1.25434000       7.07103000       0.07571973       0.68144763      -0.03145724
O        5.83276000       1.37804000       1.82201000       1.53055236      -0.86562806      -1.66416120
O        4.69252000       2.85736000       7.17500000      -0.37862158       0.59623788       0.56137528
O        1.09847000       0.11581000       1.60494000      -0.07945509      -0.65869982       1.03446299
O       -2.43236000       2.94174000       5.75101000       0.41924907      -0.79311969       0.01217510
O        8.14471000       2.91032000       3.08389000       0.91863271      -0.62382606       1.15213480
O        2.73675000       1.64923000       5.87147000      -0.80324165      -0.66399170       0.51942408
O        3.16606000       1.58366000       3.22146000      -0.03304446       0.54482587      -0.99255728
Zn       5.53762000       2.89128000       5.48341000      -0.64965064       0.05052332      -0.90146340
Zn       0.28192000       2.51580000       3.31161000       0.37660917       0.71559524       0.47040722
Zn       0.81225000       1.44558000       5.40853000      -0.96637268      -0.12853551      -0.17565808
Zn       5.09851000       2.30913000       3.19594000      -0.95829787       0.35826267       1.80977566
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.95359289 magmom=27.4175656 free_energy=-157.96339121 stress="-0.0827727401325965 -0.014131661101567362 0.018256033823159382 -0.014131661101567362 -0.07315005611645985 0.024819100662038573 0.018256033823159382 0.024819100662038573 -0.08307903204425539" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.56587000       2.84131000       7.45814000       1.56522669       0.19029112       0.63498157
Cr       7.26134000       2.85099000       1.48790000       1.32209265      -1.37990282      -1.12518100
Cr       3.39862000       1.43812000       7.62145000       1.33407898      -1.05006577       0.98201810
Cr       2.43625000       1.65256000       1.38951000      -1.94028603      -1.62670337      -1.67172901
Cr       4.99253000       1.37992000       0.01399000      -1.78189552       0.09407661      -0.72806215
Cr      -3.96235000       0.03867000       8.83553000      -2.82907866      -0.82807446      -0.35215665
Cr       7.82552000       1.40161000       4.41299000      -0.52212018      -0.75902693       1.77578273
Cr       3.00626000       0.04661000       4.62619000      -0.62065278       1.17224199      -3.05082870
O       -2.63555000       1.44290000       8.43166000       0.99521807       0.80662987      -1.47300751
O        8.32504000       1.29467000       0.68012000       1.28815250       0.74962403      -0.54956445
O        2.30607000       2.85423000       8.56543000      -0.06933487      -0.20793700      -2.30016236
O        3.59632000       2.95575000       0.54551000      -0.19518930       0.41075590      -0.07045769
O       -0.20273000       1.28267000       7.12546000       0.01929557       0.86931838      -0.05348288
O        6.02007000       1.29125000       1.63675000      -1.60786116       1.39805422       3.08975990
O        4.64704000       2.81147000       7.17654000       0.80182060       1.07780128      -0.15186289
O        1.00032000       0.09869000       1.65683000       2.10722987       0.66863790      -0.15539985
O       -2.47267000       0.03439000       5.75672000      -0.13121286      -1.00243640       0.09321073
O        8.20012000       2.76632000       3.19869000      -0.30847823       1.69862339      -1.43215275
O        2.69848000       1.59146000       5.82769000      -0.88623357      -1.21528265       1.13649269
O        3.12436000       1.54460000       3.06218000       1.49772155       0.16047176       2.88384102
Zn       5.40384000       2.94082000       5.35318000       1.20929925       0.34364029       1.08801786
Zn       0.26793000       2.56457000       3.20537000      -0.19428307      -0.24887361       2.84448079
Zn       0.70244000       1.50682000       5.45359000      -0.35462514      -0.05569220      -0.91228195
Zn       5.17235000       2.20767000       3.23162000      -0.69888435      -1.26617152      -0.50225555
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.6121652 magmom=27.1541415 free_energy=-158.62749678 stress="-0.07357138169395014 0.008286202661833275 0.019643438851507676 0.008286202661833275 -0.07695947680751479 -0.017204075887861065 0.019643438851507676 -0.017204075887861065 -0.054882732976152045" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.40617000       2.84938000       7.46533000      -1.45238058       2.00924754       0.55466122
Cr       7.29051000       2.78111000       1.44991000       0.92971354       0.80228013      -0.93169825
Cr       3.50972000       1.41214000       7.57066000      -0.17979086      -0.04129108       0.98977398
Cr       2.37701000       1.63907000       1.43685000       1.94219491      -0.42395382      -1.68198240
Cr       5.00569000       1.51134000       0.03320000      -0.93649610      -0.73800580       0.08194570
Cr       0.02822000       2.87549000       0.01466000       0.19044848       0.88077521       0.33160906
Cr       7.72171000       1.41677000       4.45735000       0.22923973      -0.47223887       0.36694863
Cr       2.98910000       2.95124000       4.50709000      -1.59308903       0.21973252       1.21383388
O       -2.69932000       1.61434000       8.27353000       1.39670902      -1.33956894       0.10179393
O        8.58205000       1.23859000       0.75805000      -1.24511115       1.00469512      -0.29162269
O        2.34562000       2.81131000       8.40610000       0.65306447       0.67847599      -0.04340503
O        3.56654000       0.14510000       0.48736000      -0.46844599      -0.42423724       1.12616528
O       -0.14868000       1.45989000       7.24228000       0.52901358      -0.42934551      -1.71052915
O        5.97890000       1.36859000       1.78371000       0.67871398      -1.16262430      -1.02910561
O        4.73565000       2.93941000       7.28836000       0.20315894      -0.91383855      -2.38163755
O        1.20675000       0.16481000       1.60931000      -1.70049476      -0.41077964       1.94725446
O       -2.42299000       2.86710000       5.74917000      -0.00485343       0.35902316       0.52333741
O        8.12564000       2.87859000       3.17602000       0.20976837      -0.04187532      -0.28370066
O        2.59105000       1.32918000       5.89428000      -0.21454779       1.05657908      -0.60265228
O        3.26421000       1.54703000       3.26925000      -0.48473092      -0.84194394      -2.24209778
Zn       5.32424000       0.05053000       5.26850000       1.85874250       0.55953393       2.40984575
Zn       0.25378000       2.60781000       3.25116000      -0.22478631       0.55958758       0.94574406
Zn       0.57483000       1.55754000       5.43652000       0.59717985      -0.29622718      -0.44468668
Zn       5.21392000       2.05353000       3.26449000      -0.91322046      -0.59400006       1.05020472
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.24345065 magmom=27.1296324 free_energy=-159.25706665 stress="-0.046716277823743914 0.0073794462898206835 0.015036238725023344 0.0073794462898206835 -0.05513737561336409 -0.011125933913015942 0.015036238725023344 -0.011125933913015942 -0.04474723708938046" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.33192000       2.95528000       7.48202000      -1.57381071       1.29488414       0.58443475
Cr       7.36389000       2.75711000       1.37980000      -1.13036355       1.14056181      -0.52743404
Cr       3.59653000       1.38233000       7.55218000      -1.32316538       0.29011147      -0.75089387
Cr       2.40380000       1.59919000       1.39621000      -0.04262806      -0.10930599      -0.65851097
Cr       4.96720000       1.58421000       0.04610000       0.75379045      -0.63157841      -0.40743399
Cr       9.84232000       2.81374000       0.04272000       2.95104479       1.30376903      -0.41876836
Cr       7.64318000       1.40357000       4.52516000       0.78659773      -0.14001296      -1.14623841
Cr       2.88665000       2.90897000       4.44815000      -0.69624769      -0.82455601       0.96685277
O       -2.59455000       1.59373000       8.20742000       0.57239243      -0.52988268       1.10919414
O        8.67447000       1.35837000       0.71013000      -1.71134705      -0.78921618      -0.32009482
O        2.39487000       2.86871000       8.27085000       0.88754576      -0.30400442       0.70546920
O        3.54933000       0.17504000       0.57643000      -0.20210592      -0.43971699       0.05465361
O       -0.03493000       1.56771000       7.20086000      -0.72844550      -0.53867070      -0.86421177
O        6.00655000       1.29515000       1.66781000       0.59529848       0.15946054       0.95574780
O        4.87687000       2.91624000       7.14713000      -0.70408807      -0.55441756      -0.11578333
O        1.16154000       0.13353000       1.76785000      -0.59503812      -0.39278656      -0.32242062
O       -2.32162000       2.81957000       5.78225000      -0.07760975       1.17834547       0.75759556
O        8.02515000       0.02517000       3.13340000       0.76821409      -1.05639659       0.78296990
O        2.53897000       1.27788000       5.83165000       0.48669066       1.25361646      -0.04660519
O        3.26025000       1.43247000       3.19746000      -0.28175157       0.32382358      -1.34863264
Zn       5.33381000       0.14263000       5.29120000       1.33689766       0.17522045       0.85252527
Zn       0.23317000       2.67172000       3.36551000      -0.96940063       0.74181756       0.30766688
Zn       0.48521000       1.58420000       5.37697000       1.11555353      -0.59612515       0.15376268
Zn       5.22100000       1.88169000       3.34553000      -0.21802361      -0.95494032      -0.30384455
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.42484891 magmom=26.8569809 free_energy=-159.43736287 stress="-0.04848782314100286 0.007632651470031987 -0.004569794057002383 0.007632651470031987 -0.060668192506432565 0.013600717490884012 -0.004569794057002383 0.013600717490884012 -0.06198211032464967" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.34669000       0.15849000       7.51437000       0.58163658      -1.45033504       0.68034461
Cr       7.38109000       2.80098000       1.30490000      -0.40588827       0.40505675       0.59291701
Cr       3.60292000       1.36668000       7.47606000      -0.63320352      -0.19476568       0.13557117
Cr       2.42599000       1.55246000       1.32590000      -1.92577718      -0.33058256       0.00475833
Cr       4.97021000       1.60686000       0.03294000       1.14927611      -0.76025549      -0.70039727
Cr       0.07796000       2.82399000       0.04978000       0.46031442       0.70515563      -0.82758850
Cr       7.62782000       1.39332000       4.54170000       1.05521123       1.11411800      -0.73371751
Cr       2.75529000       2.84462000       4.44981000       0.69279695       0.92094727      -1.81039618
O       -2.45574000       1.49994000       8.37215000      -1.09288618       0.81476186      -0.46470327
O        8.55074000       1.40298000       0.53127000       0.34234679      -1.05230165      -0.06757731
O        2.51373000       2.86619000       8.30399000      -0.43158632      -0.52003048      -0.48980630
O        3.59247000       0.10916000       0.61959000      -0.21024520       0.11829129      -0.49221741
O       -0.04588000       1.58100000       7.16487000      -0.65488356       0.44541556      -0.53575812
O        6.12549000       1.27799000       1.55702000      -0.70864672       1.13045900       2.46386344
O        4.89680000       2.77204000       7.13153000       0.01096625       0.80602819      -0.26413437
O        0.99074000       2.95894000       1.74884000       1.09676060       0.24700942       0.19692070
O       -2.22213000       2.96004000       5.84765000      -0.89233727      -0.69316446      -0.02467578
O        7.99003000       2.88474000       3.22353000       0.21416165      -0.23506054      -0.78740005
O        2.63628000       1.43387000       5.70973000      -0.05221213      -0.98301527       1.26669277
O        3.13633000       1.34880000       2.99385000       1.22849617       0.46207981       2.83780286
Zn       5.40379000       0.24197000       5.34102000       0.60350077      -0.54906598       0.27753263
Zn       0.17251000       2.77509000       3.50237000      -0.73092177       1.11856339      -1.53470859
Zn       0.45174000       1.57189000       5.31023000       1.04324003      -1.07899073       1.47605762
Zn       5.21282000       1.67965000       3.43702000      -0.74011945      -0.44031830      -1.19938048
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.24122752 magmom=26.8687506 free_energy=-159.25383373 stress="-0.05077267548029871 0.0023368936179648443 -0.0039044877067775526 0.0023368936179648443 -0.07629843468753231 0.014252498216206652 -0.0039044877067775526 0.014252498216206652 -0.0678755434626799" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.34915000       0.23500000       7.55757000      -0.04003563      -1.81676769      -0.25744438
Cr       7.36716000       2.87095000       1.27995000      -0.25914339      -0.03410347       0.60798430
Cr       3.58103000       1.34079000       7.39532000       0.47728494      -0.36629448       1.56981510
Cr       2.36604000       1.48198000       1.31547000       0.99560651      -0.54829713       2.18573107
Cr       0.97868000       1.57886000       8.84499000       0.44469734      -1.01844342       0.40314418
Cr       0.18646000       2.87709000       0.00315000      -2.94226368       0.39180458      -1.11013350
Cr       7.68887000       1.42611000       4.51996000       0.24526330      -0.09577694       0.04437331
Cr       2.68342000       2.82809000       4.38551000       0.95169830       1.33826674       0.59087337
O       -2.54504000       1.52451000       8.44039000       0.35392610       0.04786159      -1.52726400
O        8.53038000       1.28730000       0.35355000       0.35622199       0.53955687       1.71537073
O        2.47720000       2.77569000       8.29294000      -0.34230800       0.72149319      -0.48210097
O        3.67087000       0.05057000       0.52666000      -1.29748472       0.85520351       0.70515933
O       -0.14497000       1.67353000       7.17999000       0.76715789       0.15257346      -1.10389591
O        6.09594000       1.46097000       1.75869000      -0.16635634      -0.65938416      -0.69883016
O        4.88798000       2.77297000       7.18424000       0.27889988       0.56301860      -1.60828251
O        1.03684000       2.88344000       1.67944000       0.54184837       0.90921250       2.13841731
O       -2.26061000       0.05103000       5.86657000      -0.51723149      -0.65422431       0.14374010
O        7.95400000       2.78135000       3.20028000       0.87450844       1.57118935      -1.14300155
O        2.73144000       1.42992000       5.71702000      -1.33741071      -0.88521846      -0.14610758
O        3.11744000       1.38375000       3.18271000       0.27492676      -0.18923286      -1.88752248
Zn       5.49738000       0.30497000       5.38805000       0.26423593      -1.28029552       0.89827934
Zn       0.08243000       2.92606000       3.57101000      -0.23255180       0.21641111      -1.96413212
Zn       0.47353000       1.50574000       5.30433000       1.00423448      -0.29383968       1.67909884
Zn       5.17445000       1.47377000       3.48154000      -0.69572448       0.53528664      -0.75327181
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.33436627 magmom=27.0227617 free_energy=-159.34972497 stress="-0.06149405200458159 -0.0014158763650335248 0.010002297382168868 -0.0014158763650335248 -0.06819620277909376 -0.00546097532969319 0.010002297382168868 -0.00546097532969319 -0.052346410153034734" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.35194000       0.20459000       7.56536000      -0.15841160      -0.62783229      -0.65452375
Cr       7.33306000       2.94432000       1.30367000      -0.76401496      -0.12149051      -0.70806346
Cr       3.59036000       1.30482000       7.38584000      -0.83911646       0.92301341       0.82310692
Cr       2.34359000       1.38973000       1.43401000       0.66908020       1.55912974      -1.67883364
Cr       1.04882000       1.49967000       8.82435000      -2.02040253      -0.35992219       0.16182551
Cr      -3.92019000       2.95465000       8.76058000      -0.42512319      -0.59343115       1.19645290
Cr       7.78433000       1.46076000       4.49209000      -0.40841335       0.41248285      -0.41611968
Cr       2.69007000       2.88365000       4.34788000       0.51224719      -1.13624928       0.88990702
O       -2.63737000       1.54369000       8.27874000       1.25197017       0.35357983       0.53767938
O        8.60366000       1.26114000       0.44406000      -1.16153549       1.33216323       0.31317654
O        2.31595000       2.81329000       8.22562000       1.86599022       0.89561271      -0.00840988
O        3.63606000       0.11160000       0.50069000      -0.50424138      -0.07815539       0.69777844
O       -0.09232000       1.76107000       7.13653000       0.09759048      -1.06915106       0.01898136
O        6.01134000       1.55206000       1.74768000       0.38832302      -1.04514631      -0.17239673
O        4.88118000       2.86893000       7.07873000      -0.76812102      -1.13082408       0.64395120
O        1.17564000       2.94751000       1.85480000      -1.57287748      -0.70574431      -0.33290315
O       -2.35450000       2.95791000       5.83727000       0.83687776       0.16347060      -0.12133923
O        7.99836000       2.94105000       3.05727000       0.33994707       0.03662439       1.26668815
O        2.60816000       1.26436000       5.70226000      -0.43627951       1.45362962       0.54004582
O        3.07877000       1.40985000       3.14739000       1.16591545      -0.12885849      -0.46774775
Zn       5.60954000       0.30228000       5.45631000       0.24225129      -0.74901941      -1.03246143
Zn      -0.00942000       0.13404000       3.54784000       1.15842361      -0.69733096      -1.13127123
Zn       0.54612000       1.41951000       5.36979000       0.69895216       0.51543796       0.51323322
Zn       5.10379000       1.29438000       3.49654000      -0.16903164       0.79801105      -0.87875653
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.93938244 magmom=26.9763358 free_energy=-158.95267306 stress="-0.09348833826773065 0.004294703449463791 -0.0005708676921919544 0.004294703449463791 -0.06984484896810199 -0.0118437356304232 -0.0005708676921919544 -0.0118437356304232 -0.05651794867334018" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.35842000       0.12037000       7.51934000       0.11718061      -0.23680322       0.65205947
Cr       7.25600000       0.05563000       1.31891000       0.96504985      -0.91765853      -0.83770281
Cr       3.56028000       1.32134000       7.41808000      -1.17830971       1.26894067       0.42811072
Cr       2.33334000       1.36779000       1.47532000      -0.98389753       1.88778704      -2.47987841
Cr       1.01007000       1.40594000       8.80637000      -1.32069974       1.28935278      -0.18218642
Cr       5.83828000       0.05553000       8.72457000       1.06729654      -0.51270341       2.26545369
Cr      -2.00413000       1.51597000       4.44879000      -0.60283498       1.07452663      -0.13121523
Cr       2.74897000       2.90035000       4.37600000       0.15038939      -1.06485690       0.45742057
O       -2.59119000       1.56925000       8.22875000       0.20750099       0.29567065       0.41720565
O        8.55833000       1.47091000       0.58139000      -0.91269634      -0.28269118      -0.43133585
O        2.36865000       0.03576000       8.22224000       0.04283886      -1.74134353       0.47340105
O        3.55215000       0.17813000       0.55828000       0.08821787      -1.35445504      -0.07312771
O       -0.03032000       1.63988000       7.20600000      -1.08669570      -0.28416419      -0.91637675
O        5.99998000       1.45632000       1.58691000      -0.17379947       0.49541703       2.51710097
O        4.76212000       2.79681000       7.14571000       0.89169698       0.43385492      -1.88502461
O        1.08419000       2.93004000       1.86660000      -0.38308662      -0.27778788      -0.65106591
O       -2.20627000       2.94741000       5.73659000       0.08062126       0.72757235       0.97652729
O        7.99981000       0.17614000       3.08941000      -0.69027425      -1.53028630      -0.38995004
O        2.48642000       1.32696000       5.71621000       1.96298313       0.84286509       0.66433502
O        3.16825000       1.40512000       3.10767000       0.23768957       0.20946995       0.78724145
Zn       5.73698000       0.24944000       5.47389000      -0.60842882      -0.85295493      -0.01838107
Zn      -0.03436000       0.28153000       3.47643000       2.11621066      -0.79364149      -0.40575479
Zn       0.64638000       1.35213000       5.44911000      -1.26158395       0.51035310      -0.54400572
Zn       5.02515000       1.14655000       3.48354000       1.27463140       0.81353639      -0.69285056
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.01417616 magmom=27.2413015 free_energy=-159.02666943 stress="-0.06488771088052067 0.008467875809613112 -0.004646077837712511 0.008467875809613112 -0.06944344085138707 0.008183454220829434 -0.004646077837712511 0.008183454220829434 -0.07657937681598206" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.36499000       0.00459000       7.49756000      -0.71901149      -0.23366617       2.11395283
Cr       7.21045000       0.08262000       1.30749000      -0.14751846      -0.55709450       0.64877278
Cr       3.46946000       1.41051000       7.47123000       1.99141705       0.59831519       1.68702453
Cr       2.26416000       1.44704000       1.37801000       0.26617452       0.26016389      -0.39986604
Cr       0.89073000       1.36312000       8.80097000       0.41923813       1.04249322       2.06483189
Cr       5.76855000       0.07897000       8.80944000       0.15185191      -0.06357400      -0.38072473
Cr      -1.96264000       1.62753000       4.39790000      -0.39172990      -0.39734303       0.23130522
Cr       2.83826000       2.87462000       4.45057000      -0.00508129       1.85036841       0.60157243
O       -2.60315000       1.60530000       8.31396000      -0.00489859      -1.23574870      -0.40239282
O        8.42537000       1.68674000       0.58700000       0.02094039      -1.76611549      -0.36943386
O        2.38172000       0.00301000       8.33822000      -0.60189193      -0.68440595      -1.07125505
O        3.51235000       0.04926000       0.58899000      -0.65230614      -0.76475165       0.23281817
O       -0.14609000       1.42240000       7.21502000       0.57024222       0.89183843      -1.71464462
O        5.92630000       1.43711000       1.71832000      -0.43962087       0.97844718       0.15396032
O        4.79369000       2.82108000       7.07444000      -0.04520722       1.01404734      -0.11386966
O        0.90240000       2.87712000       1.63844000       0.70018767       0.99739939       1.74069328
O       -1.91863000       0.11680000       5.71529000      -1.52028452       0.10767174      -0.30205088
O        7.82657000       0.12373000       3.12479000       1.30304318       0.28232143      -0.40911936
O        2.73789000       1.54827000       5.80124000      -1.64449652      -1.74990648      -0.83576939
O        3.15361000       1.43746000       3.22474000      -0.83591942      -0.47963636      -2.07340216
Zn       5.84873000       0.14269000       5.46523000      -0.37923641      -0.40289767       0.02759443
Zn       0.05516000       0.40162000       3.38610000       0.54309565      -0.87761834      -0.36535711
Zn       0.70757000       1.30679000       5.49035000       0.08416623       0.44838055      -0.67299153
Zn       5.01689000       1.02418000       3.44865000       1.33684583       0.74131158      -0.39164867
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.71568606 magmom=27.0939959 free_energy=-158.73123783 stress="-0.04684866729145072 0.0001761592925123777 -0.00902787071176816 0.0001761592925123777 -0.062096551565159384 0.013024717886334048 -0.00902787071176816 0.013024717886334048 -0.08485055962314539" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.40937000       2.84958000       7.55227000      -0.29136797       0.74755249      -0.66919279
Cr       7.16262000       0.06653000       1.33747000      -1.20433544      -0.08751410      -0.42756352
Cr       3.47650000       1.52670000       7.56470000       0.77584825      -0.29972696      -1.12279330
Cr       2.20000000       1.53448000       1.28802000      -0.37597878      -1.23104503       1.26856807
Cr       4.85228000       1.37165000       0.04212000       0.29270090       0.07235117      -0.21372291
Cr       9.76793000       0.08060000       0.01334000       0.06998501      -0.12916907      -1.55000998
Cr      -1.94714000       1.70753000       4.36998000       0.21537037      -1.46833944       0.32574009
Cr       2.93339000       2.93368000       4.53025000      -0.15389948      -0.00395616      -2.13489998
O       -2.69004000       1.47021000       8.35130000       0.41590887      -0.30809272      -1.20687035
O        8.37179000       1.60634000       0.49313000      -0.28980612      -0.41034662       1.28455519
O        2.19099000       2.84588000       8.34693000       0.51156158       1.25044889      -0.35446162
O        3.46474000       2.79682000       0.57765000      -0.17800816       1.25159057      -0.30278996
O       -0.17411000       1.35123000       7.11347000       0.46524450       0.26099903       1.14643641
O        5.79706000       1.57935000       1.77145000       0.87226370      -0.38237431      -0.26732005
O        4.83098000       0.08753000       7.09210000      -0.56593930      -0.26697883       0.14822566
O        0.88076000       0.04044000       1.62886000       0.90837628      -0.16734918       1.00333504
O       -1.86271000       0.22631000       5.66572000      -1.47807283      -0.85132328       0.78109348
O        7.82482000       0.10984000       3.09120000       1.33270769       1.57370548      -0.42190087
O        2.83635000       1.47820000       5.76638000      -1.14352066      -0.34396740       0.69957540
O        2.86159000       1.43965000       3.08861000       1.19358326       0.05145708       1.10767155
Zn       5.93166000       0.01869000       5.44455000      -0.96949703       0.02879627       0.27758117
Zn       0.17401000       0.47352000       3.30268000      -0.14946246      -0.45783266       1.11320295
Zn       0.76395000       1.28700000       5.47265000       0.04685827       0.38373246      -0.74173933
Zn       5.07257000       0.94383000       3.42176000      -0.30052043       0.78738234       0.25727965
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.01206782 magmom=27.0454964 free_energy=-158.02526162 stress="-0.07072104624983429 0.00593221923014594 -0.003702822655742999 0.00593221923014594 -0.0728699478536293 -0.008898674025639609 -0.003702822655742999 -0.008898674025639609 -0.07695362024346424" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.46340000       2.79100000       7.55270000       0.51151522       0.94646631      -1.02622386
Cr       7.06595000       0.05183000       1.36598000       1.26941511       0.43785432      -0.82033839
Cr       3.52399000       1.62414000       7.57948000      -1.52467565       0.01512740      -0.62465777
Cr       2.13716000       1.55383000       1.29449000       1.41900241      -0.45796207       0.26421398
Cr       4.79207000       1.39415000       0.11812000       0.70512311       0.07319634      -1.68986456
Cr       5.66977000       0.07237000       8.84604000       1.08662107      -0.82645594       1.10320529
Cr      -1.92380000       1.70864000       4.35889000       0.58979286      -0.06051060      -0.28102789
Cr       3.00305000       0.02581000       4.48248000      -0.43712504      -1.95996724      -0.54609997
O       -2.74503000       1.30316000       8.22763000       1.08591135       1.02532926      -0.05575560
O        8.35453000       1.44995000       0.57292000      -0.86585626       1.50349055       0.63410461
O        2.01914000       2.91275000       8.33473000       1.15254814       0.04758960       0.57613686
O        3.45532000       2.80846000       0.48591000      -0.46607898       0.86721883       1.28724571
O       -0.12758000       1.34940000       7.26922000      -0.68467482      -0.34378427      -1.71439032
O        5.81389000       1.60358000       1.70802000      -0.30229416      -1.05512068       1.99701461
O        4.76249000       0.22731000       7.21569000       0.08356817      -1.37894567      -2.16601557
O        1.00820000       0.10867000       1.65293000      -1.37342909      -1.13076602      -0.25279404
O       -2.02805000       0.15293000       5.70244000      -0.14048331       0.19019712       0.60177181
O        8.04190000       0.30747000       3.02562000       0.30084659      -1.20683848      -0.08684272
O        2.77593000       1.38633000       5.80807000      -0.38542494       1.54767830       0.25606282
O        2.76526000       1.46715000       3.13914000       1.29130252       0.44131052      -0.18266270
Zn       5.95521000       2.86436000       5.42865000      -2.14565636       0.26406588       0.35622034
Zn       0.26287000       0.51512000       3.30520000      -0.68736041      -0.58696284       1.12284825
Zn       0.81505000       1.29064000       5.41295000      -0.61725757       0.57382554       1.00054156
Zn       5.10560000       0.91366000       3.42132000       0.13467005       1.07396382       0.24730755
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.879024 magmom=26.9869358 free_energy=-157.8902449 stress="-0.07819177254468149 0.006685868268787562 -0.0029993408826553265 0.006685868268787562 -0.07074350754375956 -0.007726493564622611 -0.0029993408826553265 -0.007726493564622611 -0.06657636458753151" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.47957000       2.79751000       7.47777000       0.20292023       0.33980471       1.38760051
Cr       7.02435000       0.05720000       1.36926000       2.80907518      -0.76388456       0.81103073
Cr       3.49328000       1.72474000       7.52869000      -1.12308303      -2.06676431       1.37987792
Cr       2.15354000       1.52698000       1.35203000       0.89226135      -1.09263308      -0.97597218
Cr       4.76136000       1.44310000       0.10019000       0.44382400       0.35840131      -0.23902607
Cr       5.67795000       0.03647000       8.84725000      -0.79504154       0.00692133      -1.42742099
Cr      -1.85722000       1.69429000       4.33155000       0.12439808      -0.26055543       0.34243021
Cr       3.03782000       2.95555000       4.37446000      -0.64552791       1.76624920       3.29300879
O       -2.69922000       1.29488000       8.11707000       0.22550325       0.61928175       0.86975881
O        8.25688000       1.53914000       0.73193000      -0.41176443       0.59409291      -1.62078865
O        2.04864000       0.03141000       8.47030000       0.56179322      -0.33711700      -0.69014740
O        3.39778000       0.01779000       0.57455000       0.03694154      -0.68961093       0.48632068
O       -0.20663000       1.29774000       7.21741000       0.90034796       0.54670706      -1.11570830
O        5.82059000       1.43689000       1.87058000      -0.38949820       1.57242634      -1.58096761
O        4.69254000       0.11361000       7.11410000       0.72126421       1.09364006      -0.40305431
O        0.91622000       2.93693000       1.51758000       0.51059297       0.85127300       3.26952717
O       -2.16502000       0.05061000       5.77628000      -0.12796955       0.58360999      -1.83605035
O        8.30799000       0.28796000       3.01090000      -1.62467615      -1.16557008      -0.05078101
O        2.71719000       1.60643000       5.84808000      -0.33369386      -0.46576141      -1.43416473
O        2.90633000       1.55936000       3.22246000       0.36708462      -1.77817339      -3.19121685
Zn       5.85242000       2.72741000       5.41679000      -1.62122747       0.14623886       0.26681316
Zn       0.32946000       0.52784000       3.39856000      -0.03971729      -1.33264693      -1.19076081
Zn       0.83615000       1.33425000       5.38478000      -0.46248289       0.81262916       1.82519592
Zn       5.14048000       0.93803000       3.46005000      -0.22132428       0.66144144       1.82449537
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.87824644 magmom=27.1096783 free_energy=-157.88904844 stress="-0.06211050551362533 0.016953222564461978 0.010233987350166682 0.016953222564461978 -0.06252801882727362 0.0025413848430561247 0.010233987350166682 0.0025413848430561247 -0.06510034978410789" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.47829000       2.84938000       7.40846000      -0.70013922       0.46069806       0.22146609
Cr       7.12595000       0.04864000       1.44173000      -0.77771929       0.84164518       0.14173539
Cr       3.37179000       1.75189000       7.50758000       0.11132194      -1.39923655       0.82283507
Cr       2.23234000       1.43757000       1.38713000      -2.56989122       1.03260726      -1.37574077
Cr       4.75799000       1.52944000       0.04757000       0.59470830      -0.36272014       0.33997056
Cr       5.67632000       2.95397000       8.79257000       0.52121587       0.45466351       0.34307598
Cr      -1.75350000       1.64352000       4.31016000      -1.04056567      -3.14348107       1.27682967
Cr       3.02175000       0.03120000       4.34374000      -0.26848304       1.90435748      -1.83082320
O       -2.65103000       1.40315000       8.19748000       0.14420465      -0.45745629       0.30535771
O        8.17187000       1.75117000       0.54870000       1.47457319      -1.98316273      -0.66299343
O        2.14921000       0.04462000       8.54688000      -0.43100402       0.45046635      -2.22178028
O        3.38358000       0.09789000       0.74937000       0.79062842      -1.52187209      -2.12260525
O       -0.20894000       1.33337000       6.99014000       0.12464062       0.55825993       1.70220450
O        5.78026000       1.46953000       1.76329000       0.64129881       0.67765778       1.26511243
O        4.71126000       0.08220000       7.02169000      -0.35633786       0.79428250       0.67134202
O        0.78506000       2.88121000       1.73653000       1.97075228       0.26187739      -0.79565304
O       -2.21963000       0.01310000       5.58925000      -0.39439679       0.79526965       1.15127237
O        8.26664000       0.00644000       3.06191000      -0.23797362       2.24735937      -1.40777010
O        2.68084000       1.83448000       5.69977000      -0.22225243      -2.69974767       1.71428801
O        3.19553000       1.46736000       2.95517000       0.46488990       0.27768519       2.44757117
Zn       5.61095000       2.53728000       5.39558000       0.77872025       0.25830452       0.54758424
Zn       0.41681000       0.46481000       3.48623000      -0.68017264      -1.10838405      -0.85396207
Zn       0.82414000       1.44776000       5.43445000      -0.25699231       0.63600268       0.12110095
Zn       5.18048000       1.01809000       3.60656000       0.31897386       1.02492374      -1.80041803
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.22235492 magmom=26.8284495 free_energy=-158.23475682 stress="-0.05313933393154154 -0.0023915204917213085 -0.007528513057428831 -0.0023915204917213085 -0.05730077753485092 -0.00010420158915852782 -0.007528513057428831 -0.00010420158915852782 -0.06292588201646539" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.50129000       2.91854000       7.35544000      -0.31284565       0.47756023       1.47537844
Cr       7.17586000       0.06626000       1.50491000      -1.01547535       0.65665645      -3.67155189
Cr       3.26964000       1.70241000       7.51336000       1.92416767      -0.80324228       0.02674066
Cr       2.22060000       1.39522000       1.37275000       1.37410534       0.45582524      -0.88816320
Cr       4.79628000       1.57708000       0.02567000       0.80369442      -0.81728617       0.33479346
Cr       5.70372000       2.93996000       8.75504000       0.92547483       1.09003165       0.70995992
Cr      -1.72739000       1.49348000       4.33724000      -1.31060313       0.49327274       0.25694767
Cr       2.97830000       0.12930000       4.27128000      -0.27903045      -1.61722822       1.64387585
O       -2.67296000       1.44326000       8.35269000      -0.10993927      -0.31891916      -0.93183079
O        8.35529000       1.68142000       0.31281000      -0.68418873      -0.89779164       2.59620839
O        2.10546000       0.13141000       8.31748000       0.06330655       0.55783268       0.03060910
O        3.49985000       2.92447000       0.55819000      -1.25595866       0.47119471      -0.24549056
O       -0.20906000       1.45685000       7.13784000       0.09983411      -0.13786879      -0.71087153
O        5.86973000       1.62402000       1.70604000       0.43525334      -0.77333509       1.41446319
O        4.70011000       0.18362000       7.12944000      -0.75837630      -0.21410450      -1.49417437
O        0.96283000       2.88402000       1.70770000      -0.16170674       0.02245876       0.31874422
O       -2.22420000       0.04691000       5.54933000      -0.23636190      -0.72598217       1.39768366
O        8.12959000       0.01002000       3.03484000       1.65790058       0.17146487       0.90749741
O        2.70598000       1.67761000       5.70296000      -0.26741086      -0.41873260      -1.05365616
O        3.39063000       1.43687000       2.99926000      -1.32117655       1.55664513      -0.81575468
Zn       5.42790000       2.39273000       5.39955000       0.97933510       1.73791774       2.40206544
Zn       0.47224000       0.35670000       3.53911000      -0.82453880      -1.04732686      -0.73565185
Zn       0.79330000       1.57864000       5.47549000      -0.37035366       0.38787007      -0.02620535
Zn       5.23052000       1.12041000       3.67679000       0.64489410      -0.30691280      -2.94161703
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.89971036 magmom=26.8517354 free_energy=-158.91322105 stress="-0.04926809200385506 -0.0011600128823949446 0.012764116180767079 -0.0011600128823949446 -0.07206909697155905 -0.020765716094014296 0.012764116180767079 -0.020765716094014296 -0.04750902238355768" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.51450000       0.02832000       7.38465000       0.45134401       0.01788755       1.98214538
Cr       7.16183000       0.10866000       1.42012000       2.24496280       0.08695811      -0.53218854
Cr       3.28820000       1.63093000       7.50782000       1.36417306       0.13573521      -0.47025101
Cr       2.26957000       1.39711000       1.32595000       1.11570126       0.70718922      -1.32094766
Cr       4.86341000       1.57269000       0.02890000      -0.48460600       0.03522386       0.55613251
Cr       5.75145000       0.01334000       8.76169000      -0.49231598      -0.01227020       0.68382968
Cr      -1.79659000       1.40765000       4.38403000      -0.93099703       1.79281955       0.67492411
Cr       2.94329000       0.13517000       4.27226000       0.38166106      -1.30259703       0.24996808
O       -2.76836000       1.44079000       8.33065000       0.31061347       0.17488067      -1.00974216
O        8.47528000       1.51204000       0.47081000      -1.13630822       0.43035624       0.21836799
O        2.07256000       0.22790000       8.17303000       1.09113974      -0.99213210       0.61319553
O        3.43770000       2.90223000       0.37098000      -0.77570814       0.43941635       1.78220190
O       -0.24417000       1.53173000       7.21971000       0.44215854      -0.36813030      -2.10062074
O        6.00288000       1.60531000       1.79891000      -1.10666908      -0.34528955       0.05732911
O        4.61712000       0.19719000       7.10968000       0.36813513      -0.60728428       0.02649711
O        1.06726000       2.88911000       1.61303000      -1.14576088       0.04176419       1.51696419
O       -2.19965000       2.93225000       5.67425000      -0.98447771      -0.47750020      -0.66438938
O        8.22147000       0.04936000       3.08783000       0.27398705      -1.21494310      -1.12263059
O        2.73141000       1.49692000       5.60519000      -0.46630180       1.52054255       1.17121220
O        3.25566000       1.60912000       3.01198000       0.02213000      -0.43435916      -0.75485883
Zn       5.34261000       2.36781000       5.49283000       1.04570541       1.17554594       0.51989373
Zn       0.48137000       0.23800000       3.55667000      -1.15335292      -0.55387861      -1.09736171
Zn       0.75229000       1.68699000       5.48843000      -0.22156174      -0.13998485       0.18140009
Zn       5.29352000       1.17783000       3.60340000      -0.21365203      -0.10995003      -1.16107101
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.27189176 magmom=27.144448 free_energy=-159.28356339 stress="-0.05523928843488465 -0.004225815632373507 0.029811613744651144 -0.004225815632373507 -0.06237744972841886 -0.008904353568008325 0.029811613744651144 -0.008904353568008325 -0.04406906439237938" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.50543000       0.08709000       7.48647000      -0.18398407      -1.05042577      -1.30684558
Cr       7.25447000       0.14037000       1.32945000       0.05212533      -2.34112807       1.23230861
Cr       3.38523000       1.56749000       7.47802000      -0.83280117      -0.11576350       0.84899594
Cr       2.34399000       1.44714000       1.23920000      -3.00164614       0.97827463       0.60785614
Cr       4.90025000       1.56403000       0.03285000      -0.60064988       0.03410376      -0.51235932
Cr       5.76981000       0.04747000       8.81499000      -0.51832253      -0.58411343       0.94573103
Cr      -1.92056000       1.40898000       4.44564000       0.16225085      -0.76626830      -1.12061100
Cr       2.93067000       0.07586000       4.29758000       0.22021634       1.15733890      -0.14812805
O       -2.83319000       1.47819000       8.15618000       1.21404887       0.64767144       0.25198025
O        8.41765000       1.43906000       0.62457000       0.19225913       1.68262944      -1.45199671
O        2.16306000       0.13457000       8.22534000       1.06211499      -0.20353282       0.23673824
O        3.35995000       0.02395000       0.48034000       1.18891137      -0.69067988      -0.29036671
O       -0.20661000       1.54816000       7.09307000      -0.29126385       0.12061096       1.22905770
O        5.96047000       1.52637000       1.74025000       0.17242757       0.60141917      -0.18381604
O        4.60150000       0.08662000       7.16778000       0.84539875       0.16847343       0.33687436
O        1.00334000       2.91625000       1.67305000       0.68603882       0.31127018      -0.32133260
O       -2.26504000       2.82006000       5.69241000      -0.80150885       1.09168985       0.87189237
O        8.30144000       2.89475000       3.06578000      -0.81571853       0.38772061       0.04413975
O        2.71141000       1.56872000       5.64242000      -0.12136585      -0.05397715       0.52196397
O        3.07163000       1.66520000       2.94874000       1.24915442      -1.50581432       0.84860274
Zn       5.32445000       2.41055000       5.59230000       1.76838081       0.33948953      -1.87863050
Zn       0.44109000       0.10601000       3.53095000      -1.13955990       0.13758803      -0.83473022
Zn       0.70129000       1.77652000       5.48687000       0.41872504      -0.46554139      -0.64327824
Zn       5.34431000       1.21357000       3.48964000      -0.92523151       0.11896469       0.71595389
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.71899288 magmom=26.9047488 free_energy=-158.73249704 stress="-0.05797586351223832 0.0022448092571742515 0.00042568429169778584 0.0022448092571742515 -0.062046207090678325 0.01684116749034015 0.00042568429169778584 0.01684116749034015 -0.06620782639246961" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.50526000       0.09270000       7.51967000       0.09602165      -0.06069061      -1.06921336
Cr       7.38065000       0.05286000       1.31733000      -2.65795713       0.20728256       0.47360749
Cr       3.45929000       1.49249000       7.48351000      -0.11019253      -0.23727264       1.51929456
Cr       2.27661000       1.56332000       1.20073000       0.84533897      -0.54489011       1.35317372
Cr       0.84993000       1.55708000       8.84489000       0.40574828      -0.41554093      -0.21418713
Cr       9.82152000       0.05989000       0.07831000       0.50821975       0.36697093      -1.00099646
Cr       7.79979000       1.38615000       4.46104000       0.37697108      -0.10407624      -0.20584489
Cr       2.92776000       0.05079000       4.31574000       0.08067597      -0.23471883       0.78839629
O       -2.75238000       1.60703000       8.07834000       0.57571747      -0.55432660       1.58558940
O        8.42247000       1.60550000       0.50332000       0.45254817      -1.59460958       0.90287114
O        2.34365000       2.90690000       8.39743000      -0.54302535       0.99399245      -1.46135402
O        3.56878000       0.05822000       0.56933000      -1.05748928       0.46781869      -0.40092479
O       -0.19508000       1.57907000       7.24295000      -0.21589121       0.02860319      -2.02353598
O        5.93475000       1.54105000       1.53792000       1.63488472      -0.35278446       3.31049910
O        4.74658000       2.94032000       7.36128000      -0.60651151       0.42434128      -3.19768007
O        1.04627000       0.06283000       1.60479000       0.32922169       0.31405303       1.86274432
O       -2.41543000       2.89178000       5.76325000       0.20577854       0.00679597       0.18816562
O        8.16417000       2.83427000       3.10294000       0.19881610       0.61698683       0.08821835
O        2.68672000       1.67854000       5.75607000      -0.45739867      -1.08233569      -0.44291915
O        3.04875000       1.43649000       3.04676000       0.59451968       1.34360415      -1.23018595
Zn       5.39666000       2.48698000       5.59292000       0.98183927       0.55547725      -1.03044027
Zn       0.33428000       2.92312000       3.46973000      -0.70203220       0.65513034      -0.63317145
Zn       0.65301000       1.84833000       5.44187000       0.20498618      -0.98555943       0.77804908
Zn       5.36073000       1.25550000       3.40688000      -1.14078968       0.18574844       0.05984447
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.872411 magmom=27.1045717 free_energy=-158.88428691 stress="-0.06826984871080201 -0.0046176080614045625 0.017194866054308113 -0.0046176080614045625 -0.07938084595598163 0.01676666706482502 0.017194866054308113 0.01676666706482502 -0.06487476533523513" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.50227000       0.08978000       7.48055000       0.79881081       0.95261915       1.00847911
Cr       7.38501000       2.89495000       1.35544000      -1.07835942       1.27110815      -0.13674571
Cr       3.52710000       1.40292000       7.55291000       0.19238011       0.72965733      -1.16498495
Cr       2.24368000       1.67859000       1.25797000       3.73090333      -0.39504902       1.52150011
Cr       0.89373000       1.53416000       8.80445000       0.92261830       0.15717012       0.79116263
Cr      -0.04236000       0.08625000       0.15102000       2.06969228       0.28620580      -2.71416232
Cr       7.65900000       1.35814000       4.45962000       0.81526803       1.76126009       0.69039187
Cr       2.92796000       0.00618000       4.37669000      -0.03654060      -0.21820281       0.53711366
O       -2.61067000       1.67097000       8.33845000      -0.71599978      -0.47127994      -0.49982454
O        8.61444000       1.56522000       0.47227000      -1.92104140      -1.28647163       1.71449111
O        2.41473000       2.86786000       8.36561000      -0.03573161       0.37692671      -0.36918950
O        3.70178000       0.13659000       0.53367000      -2.19704527      -0.07758431       0.08192877
O       -0.22447000       1.61758000       7.18355000       0.17888974      -0.25417757      -1.56219412
O        6.14019000       1.49318000       1.68931000      -0.50379695      -1.03205097      -0.61782984
O        4.85315000       2.92207000       7.20138000      -1.02876707      -0.09648127       0.45152054
O        1.09866000       0.23285000       1.69669000      -1.36963205      -0.51479075       1.24878980
O       -2.47007000       0.04669000       5.83746000       0.68920048      -1.17729277      -0.09334354
O        7.96894000       2.89271000       3.20617000       1.15231554      -0.55206708      -0.99162824
O        2.62245000       1.57991000       5.78623000      -0.08671793      -0.84212376       0.04932413
O        3.14490000       1.40029000       3.06252000       0.53303181       1.29006718      -0.56461258
Zn       5.52500000       2.60335000       5.50113000      -0.41633083       0.22045701      -1.42165144
Zn       0.17268000       2.79738000       3.38110000      -0.25063166       0.81082517       0.18234660
Zn       0.60472000       1.87455000       5.40990000       0.50025323      -0.97911739       0.62403370
Zn       5.32470000       1.30994000       3.34635000      -1.94276912       0.04039259       1.23508473
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.43242694 magmom=27.4298602 free_energy=-159.43992809 stress="-0.07912405230123802 0.013146032688632776 0.014412586303044376 0.013146032688632776 -0.07098791067317514 0.0001952457150721644 0.014412586303044376 0.0001952457150721644 -0.054373923623040304" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.46647000       0.12848000       7.48518000       0.37044537      -0.02070132       1.75824598
Cr       7.34398000       2.83346000       1.38965000       1.03951191      -0.08925981      -1.21945184
Cr       3.59809000       1.36392000       7.55449000      -1.02526399       1.24261787      -0.80002179
Cr       2.38523000       1.75775000       1.40692000      -0.53609972      -0.59478830      -0.62263321
Cr       0.97644000       1.51962000       8.81473000      -0.64492902       0.08996707      -0.32550800
Cr       0.02977000       0.09729000       0.09233000       1.22649124      -0.75224597      -0.50063211
Cr       7.57907000       1.40654000       4.48716000       1.50623628       0.41849552       0.18623982
Cr       2.93056000       2.89984000       4.46925000       0.08431797       0.43491647      -0.32142247
O       -2.61258000       1.64908000       8.53171000       0.15761021       0.31152555      -1.79551653
O        8.61991000       1.40623000       0.67153000      -1.62416895       0.44418500      -0.24459025
O        2.39842000       2.90894000       8.27654000       0.53143247      -1.01061900       0.52313381
O        3.56536000       0.19355000       0.45807000      -0.42001131       0.29691319       0.74892413
O       -0.25126000       1.61075000       7.00036000       0.04673235       0.05548346       1.50165718
O        6.23127000       1.31454000       1.70293000      -2.67666941       0.84827315       0.26265150
O        4.80078000       2.90267000       7.14738000       0.83761539      -0.76364425      -0.18153898
O        0.98750000       0.31543000       1.85833000       1.44327427      -0.21651854      -0.82880187
O       -2.33851000       2.94626000       5.83101000      -0.62115154      -0.44149511      -0.48812528
O        7.90774000       2.89758000       3.21119000       0.71925866      -0.22172097      -0.33094518
O        2.60729000       1.34409000       5.76800000      -0.00075200       0.92879659       0.70217846
O        3.29293000       1.60596000       3.05105000       0.18812946      -1.03787708       0.73873953
Zn       5.61917000       2.73209000       5.33334000      -1.25153863       0.57100026       0.59535476
Zn       0.00155000       2.71547000       3.31925000       0.14899837       0.23197089       0.93383812
Zn       0.58286000       1.84979000       5.38567000       0.89410499      -0.60162882      -0.65238504
Zn       5.20811000       1.36290000       3.35963000      -0.39357437      -0.12364586       0.36060927
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.90783165 magmom=27.2674676 free_energy=-158.92173029 stress="-0.08226355972176723 0.008938109259670455 -0.0027893949031464983 0.008938109259670455 -0.07469008594710859 -0.0057948752462535 -0.0027893949031464983 -0.0057948752462535 -0.058983253564649694" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.42370000       0.15438000       7.56246000      -0.85641498      -0.47926198      -0.27342159
Cr       7.33217000       2.79946000       1.37085000      -2.46667752       0.51005354      -0.87945866
Cr       3.61073000       1.38466000       7.49601000      -0.31925406      -0.63362725       1.16493858
Cr       2.48661000       1.78622000       1.51329000      -2.28850974      -0.58465755      -2.55345758
Cr       1.00094000       1.50451000       8.80829000      -1.70293650      -0.30627962      -0.82788134
Cr       0.15339000       0.07282000       0.02203000      -1.74006862       0.50929477       0.75422070
Cr       7.60981000       1.45858000       4.51026000       1.23531055      -1.83801611      -0.90737835
Cr       2.93854000       2.86041000       4.54755000      -0.14048624       1.12505101      -0.07650817
O       -2.65421000       1.65372000       8.39857000       1.63727754      -0.08143833      -0.48597263
O        8.44627000       1.35485000       0.74020000       1.18219202      -0.55422118      -1.12918537
O        2.40368000       2.82041000       8.31613000       0.93704592       0.13121809      -0.49002629
O        3.47628000       0.25979000       0.49439000       0.65435675       0.08778566       1.29905135
O       -0.22749000       1.61998000       7.16662000       1.22373862       0.47631383      -1.12580038
O        5.92017000       1.28253000       1.63379000       1.29577411       0.28523321       1.60552141
O        4.87465000       2.80651000       7.19865000       0.27222946       0.59317183      -1.23659038
O        1.07420000       0.31006000       1.78687000       0.48411284      -0.52871169       1.06192602
O       -2.25329000       2.86725000       5.75227000      -0.37262033       1.41434948       1.55337699
O        7.87718000       2.87610000       3.18048000       0.00068637       0.58797078       0.01145447
O        2.67041000       1.31804000       5.79909000      -0.65096688       1.05932127       0.52993919
O        3.30547000       1.62609000       3.17355000      -1.24146873      -1.58868886      -0.17431644
Zn       5.62903000       2.86271000       5.20517000      -0.67897938       0.19917513       2.05578647
Zn      -0.11703000       2.66815000       3.31352000       1.82894411       0.74084184      -0.39257445
Zn       0.60256000       1.79393000       5.33198000       0.02543390      -0.83644490       0.98469089
Zn       5.10560000       1.39755000       3.41061000       1.68128078      -0.28843297      -0.46833444
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.80592308 magmom=26.9019734 free_energy=-158.81986016 stress="-0.05772623176452233 0.005005202070665492 -0.01233648317133152 0.005005202070665492 -0.06521990933048571 0.016060182139689353 -0.01233648317133152 0.016060182139689353 -0.0573235904379513" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.40385000       0.15391000       7.61852000       1.82760528       0.47565944      -1.18275757
Cr       7.20438000       2.78931000       1.31052000      -0.35875201       0.28182033      -0.01783886
Cr       3.62521000       1.37916000       7.48173000       1.62983319      -0.76934696       1.79362492
Cr       2.45346000       1.76875000       1.49037000       0.07018798      -1.62274581      -0.48321233
Cr       0.93970000       1.46793000       8.78001000       0.85458043       0.01995784       1.55415842
Cr      -3.86318000       0.07140000       8.84904000      -1.14452526      -0.27295325       0.37838527
Cr       7.73497000       1.43255000       4.49403000       0.16670201       0.95701890       0.66233819
Cr       2.93628000       2.87882000       4.62878000      -0.32784499       1.17550860      -1.39149601
O       -2.51981000       1.65574000       8.22362000      -0.03138097       0.22487807       1.28729718
O        8.47627000       1.23276000       0.57125000      -0.43058432       0.58942098       0.57613139
O        2.46681000       2.73139000       8.32008000      -0.36293117       0.73129640      -0.61966857
O        3.56321000       0.31990000       0.70928000      -0.36079499      -0.91246656      -0.78532525
O       -0.02561000       1.70290000       7.23307000      -1.64553582      -0.15018351      -2.70015306
O        5.79341000       1.35779000       1.69143000       1.96654546      -0.21807852       0.23567288
O        4.99262000       2.81237000       7.14382000      -1.20148050       0.27823696      -1.04093872
O        1.23130000       0.19449000       1.76343000      -2.25304328       0.74182335       0.64845473
O       -2.21358000       0.03631000       5.83402000      -0.36615207      -0.63778667      -0.41498560
O        7.75655000       2.93986000       3.15971000       0.93718699      -0.47390967      -0.24840034
O        2.70650000       1.49477000       5.86631000      -1.04420655      -1.34716761      -0.06273109
O        3.00097000       1.38498000       3.30270000       1.00558795       0.85639721      -0.26179432
Zn       5.58975000       0.04154000       5.17607000       0.48192104      -0.65443623       2.65041413
Zn      -0.13786000       2.66347000       3.30936000       1.36390079       0.99349502      -0.47489901
Zn       0.62985000       1.69162000       5.30095000      -0.09717402      -0.57988718       0.91625613
Zn       5.08080000       1.42112000       3.45769000      -0.67964517       0.31344886      -1.01853250
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.51343211 magmom=27.0271874 free_energy=-158.5248381 stress="-0.05447627786281077 0.0066385934683587675 -0.0020634196861200388 0.0066385934683587675 -0.07560167942627864 0.01427990244207663 -0.0020634196861200388 0.01427990244207663 -0.04847590057906305" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.28428000       0.17799000       7.57951000      -0.05829357       0.31991718      -0.85941610
Cr       7.03717000       2.81610000       1.25387000       4.45144390       1.26721200       0.27797974
Cr       3.72780000       1.33490000       7.53946000      -2.09087227       0.78276933      -0.54949038
Cr       2.37964000       1.64741000       1.44208000      -0.74872909      -0.58166727       0.59789713
Cr       0.89031000       1.43206000       8.80744000       1.24694257       0.84323031      -0.60953415
Cr      -3.89643000       0.05751000       8.82659000      -0.19357903      -0.88461938      -0.37486948
Cr      -1.96518000       1.43895000       4.49854000      -1.03629781       1.33131089      -0.05539227
Cr       2.90602000       2.94928000       4.66173000      -0.36287826      -1.45706058      -0.29967509
O       -2.41929000       1.67847000       8.32716000       0.26762809       0.05458612       0.57749962
O        8.53226000       1.18621000       0.43807000      -1.03736279       1.10195053       1.85429895
O        2.43111000       2.74473000       8.23937000       0.01452468       0.16982829       0.11800880
O        3.64116000       0.21824000       0.80280000      -1.17982960      -0.66092503      -0.43336006
O       -0.02413000       1.74398000       7.03083000      -0.84036386      -0.75388069       1.38974039
O        6.00535000       1.38660000       1.70280000      -2.79003834      -1.02504892       0.71647194
O        4.92806000       2.88954000       7.05275000       0.40654700      -0.92575535       0.23835513
O        1.02930000       0.13564000       1.74778000       0.29013160       0.09642129      -0.07747010
O       -2.18546000       0.11589000       5.86030000      -0.46847493      -1.13629966      -0.34525458
O        7.73606000       2.94411000       3.12909000       1.15702128      -0.46170464       0.08971260
O        2.67121000       1.48302000       5.91448000      -0.13364710      -0.48072233      -0.08205684
O        2.73947000       1.32348000       3.36778000       1.46055577       2.36630473      -1.52814318
Zn       5.55896000       0.17407000       5.27100000       1.03327194      -0.78035984       0.77966053
Zn      -0.08103000       2.71656000       3.29352000       0.61007482       0.66574744       0.00726440
Zn       0.66162000       1.53080000       5.28855000       0.34986603      -0.22840466      -0.44291357
Zn       5.03198000       1.46927000       3.47608000      -0.34764102       0.37717026      -0.98931343
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.84592253 magmom=26.8579878 free_energy=-157.86000494 stress="-0.05334380687525259 -0.009833677358325863 -0.0194942730311497 -0.009833677358325863 -0.07273750224354791 -0.009655444542859229 -0.0194942730311497 -0.009655444542859229 -0.07680396352841351" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.16472000       0.21697000       7.45740000      -4.33408690      -2.11892766       2.49595008
Cr       7.07856000       2.89652000       1.24701000       2.27951560      -1.11880713       1.41572772
Cr       3.72992000       1.32729000       7.55939000      -2.94179580       0.41151266       0.21881622
Cr       2.26369000       1.45935000       1.43499000       0.34752220       0.85182209       0.06903614
Cr       0.89102000       1.44009000       8.82990000      -0.31999407       0.08998988      -0.04368240
Cr      -3.95566000       2.95994000       8.79148000      -0.01836156      -0.18905691      -0.21861169
Cr      -1.85331000       1.50673000       4.50271000      -1.52279649      -0.96652251      -0.41837644
Cr       2.84009000       0.00893000       4.64345000       0.27010290      -0.14695053      -0.93752566
O       -2.38241000       1.69712000       8.53726000      -0.50624667      -0.74061866      -3.54401872
O        8.50001000       1.30776000       0.55951000      -1.05105401       0.34562265       0.08867838
O        2.30751000       2.81318000       8.23047000       0.81676379       0.20827799       0.39471374
O        3.61975000       2.94288000       0.72580000      -0.29695593       0.74469792      -0.36916630
O       -0.12269000       1.63948000       7.11782000       2.74873997       0.98672273      -1.50573343
O        5.84385000       1.32584000       1.67329000       0.11552577       0.95789037       1.04800046
O        4.89523000       2.81325000       7.14149000       0.43870915      -0.05179413      -0.88439616
O        0.81681000       0.10251000       1.62512000       2.20776208      -0.34423688       2.14819653
O       -2.14697000       0.02837000       5.79541000      -0.50039970       0.35447176       0.35943618
O        7.89833000       2.88004000       3.13034000       0.01955978       0.93548100      -0.62430703
O        2.69521000       1.36131000       5.93808000      -0.35855717       1.42215575      -0.10847317
O        2.72106000       1.65595000       3.26632000       1.55082051      -1.79584098       0.51684140
Zn       5.57597000       0.28542000       5.40698000       0.81862183      -0.59952671      -0.83508588
Zn       0.01743000       2.81665000       3.29735000       0.35593135       0.23571818       0.58489087
Zn       0.70889000       1.32912000       5.24140000      -0.14027770       0.40380560       0.38390281
Zn       4.94929000       1.54943000       3.46581000       0.02095105       0.12411351      -0.23481364
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.90663996 magmom=27.1760473 free_energy=-158.91789132 stress="-0.05688852042697339 -0.0072279394479103365 -0.015229298963192061 -0.0072279394479103365 -0.051367225779955665 -0.014460506244580947 -0.015229298963192061 -0.014460506244580947 -0.0665041343674062" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.24190000       0.15980000       7.43375000      -0.25269814      -1.11493802       1.60677662
Cr       7.23201000       2.92559000       1.32974000      -1.98987666       0.10568830       1.18153374
Cr       3.57074000       1.35082000       7.56259000      -0.36454643      -0.04035875       0.76584680
Cr       2.18635000       1.35106000       1.43170000       2.50972750       2.26493606      -1.62912721
Cr       4.94028000       1.46118000       0.00135000       0.01349527      -0.32822092       0.24546790
Cr      -3.99904000       2.89182000       8.78160000       0.68295534       0.29452707       1.32986185
Cr      -1.85547000       1.52542000       4.47711000      -1.06985504      -0.82413487      -0.77892133
Cr       2.78893000       0.02322000       4.57996000       1.01895883       0.37525218      -0.29655017
O       -2.49287000       1.58385000       8.26571000       0.47189900      -0.61722396      -0.16609605
O        8.37315000       1.46461000       0.67204000       0.41401658      -0.74697452      -0.73853060
O        2.26153000       2.90989000       8.36396000       0.44550515       0.07188257      -0.04183685
O        3.59427000       2.84640000       0.54554000      -0.56479266       1.18601067      -0.02490508
O        0.10888000       1.61318000       7.10026000      -1.32049930      -0.27445293      -1.33576072
O        5.70556000       1.40254000       1.73416000       2.30488928       0.11693162       0.68151877
O        4.91872000       2.72946000       7.19440000      -1.24553479       0.78115673      -1.82407233
O        0.97708000       2.94425000       1.66593000      -0.53632155      -1.39012117       0.46014527
O       -2.11240000       0.00694000       5.74909000      -0.78115241       0.82441334       0.11428570
O        8.02735000       2.95927000       3.10216000       0.10689364       0.33787437       0.07854954
O        2.73264000       1.45763000       5.87463000      -0.65433400       0.28442591      -0.47715520
O        2.94476000       1.65140000       3.21583000      -0.09981513      -1.68219958      -0.63867437
Zn       5.63066000       0.35818000       5.47403000       0.31265717      -0.52554813      -0.70599957
Zn       0.11948000       2.91582000       3.34947000      -0.02209304      -0.40137914       0.19699673
Zn       0.73874000       1.16647000       5.20198000      -0.57884011       1.38302350       1.65632516
Zn       4.87696000       1.63100000       3.45942000       1.19936151      -0.08057033       0.34032141
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.29365049 magmom=27.1899728 free_energy=-159.30431862 stress="-0.05800650714375972 0.008876448816797016 0.003103467960677909 0.008876448816797016 -0.06463133417106968 -0.002797231498586102 0.003103467960677909 -0.002797231498586102 -0.05524827412336187" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.33097000       0.03903000       7.46762000       0.37912826      -0.45332429      -1.59419465
Cr       7.26037000       2.95019000       1.45843000      -0.78766586       0.37928088      -1.25771204
Cr       3.41943000       1.37523000       7.58282000       1.43414169       0.84369915      -0.25879607
Cr       2.24857000       1.35453000       1.36000000       1.41775510      -1.21810438      -1.78449912
Cr       4.93423000       1.47101000       0.03492000       0.39149411       0.28380353      -0.21932131
Cr      -4.01189000       2.83452000       8.81762000      -0.66964126       0.15496199      -0.45483828
Cr      -1.92647000       1.51053000       4.42306000      -0.40221803       1.79169592       0.10409351
Cr       2.81222000       0.05150000       4.50537000       0.92859053      -0.94250067      -0.87381845
O       -2.61695000       1.40724000       8.03466000       0.57094765       0.35630019       1.30461769
O        8.37285000       1.48680000       0.60425000       0.21371112      -0.29304462       0.06068078
O        2.28602000       0.02463000       8.48611000      -0.25117174      -0.65734357      -0.72461237
O        3.52529000       2.95590000       0.39340000       0.04262145      -0.32600030       1.51471670
O        0.10741000       1.56482000       6.99893000      -1.41930736      -0.49953412       1.12781454
O        5.96238000       1.49357000       1.81447000      -0.59847184      -0.01978142       0.36161584
O        4.75721000       2.83054000       7.13639000      -0.48408003       0.61400074      -0.02456061
O        1.06827000       2.71762000       1.68517000      -1.29553315       1.75165594       0.39054840
O       -2.13458000       0.09861000       5.69342000      -0.62868702      -0.86130090       0.59770619
O        8.09842000       0.10269000       3.13337000       0.62337458      -1.06140108      -0.17644186
O        2.71807000       1.56875000       5.74762000      -0.51068537      -1.05162946       1.13303070
O        3.02992000       1.36043000       3.10020000       0.02895353       1.25003982      -0.07938745
Zn       5.69047000       0.39293000       5.47407000      -0.21838542      -0.60399867      -0.16863860
Zn       0.20154000       0.01154000       3.41309000      -0.17140112      -1.02923178      -1.11279927
Zn       0.72899000       1.09978000       5.23500000      -0.30638434       1.74430559       1.92283677
Zn       4.88373000       1.69700000       3.48179000       1.71291455      -0.15254850       0.21195898
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.35597252 magmom=26.8590826 free_energy=-159.36817549 stress="-0.059648709979478444 0.008632159058153198 0.01171784178864483 0.008632159058153198 -0.07934817619952628 0.0011602100766342678 0.01171784178864483 0.0011602100766342678 -0.04600880781994744" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.38795000       2.87084000       7.41851000      -0.98358438       0.46398650       0.81504638
Cr       7.23783000       0.03865000       1.51977000       1.63920385       0.30641077      -2.29796893
Cr       3.36138000       1.44341000       7.57857000       0.80385206       1.07849525      -0.03672637
Cr       2.36793000       1.32423000       1.22293000      -2.82864458       1.03734426       0.07246330
Cr       4.94977000       1.49193000       0.05009000      -0.21068869       0.02238841       0.47813220
Cr       5.80343000       2.78704000       8.81671000      -0.87140601       0.91067256      -0.94222317
Cr       7.85089000       1.56642000       4.38784000       0.33561784      -0.69992602       0.42973202
Cr       2.89245000       0.02941000       4.40468000      -0.17425423      -1.72673974       0.37649662
O       -2.71425000       1.31092000       8.13312000       0.71007907       0.27891304       0.49580605
O        8.49761000       1.44633000       0.49847000      -1.02725910      -0.12394171       0.95840347
O        2.22477000       0.00370000       8.49074000       0.54582848       0.28300255      -0.60330252
O        3.52857000       0.04261000       0.45993000       0.39311210      -2.13549487       0.08345907
O       -0.16151000       1.41268000       7.17257000       1.23913276      -0.36103076      -0.97617865
O        6.09915000       1.55207000       1.87083000      -2.14919172      -0.45104475       0.34441745
O        4.56515000       0.05879000       7.17320000       1.63258511      -1.11345694      -1.07079302
O        0.97938000       2.75738000       1.61614000       1.13450135       0.26519160       0.59114036
O       -2.19231000       0.05782000       5.68970000      -0.48567634       0.08835913       0.38002021
O        8.17145000       0.04097000       3.15463000       0.14788065       0.50514707      -0.62367185
O        2.66449000       1.48486000       5.73599000      -0.53986756       0.10201461       0.30393817
O        3.00798000       1.30252000       2.98866000       1.34746265       1.84071099       0.70349830
Zn       5.72771000       0.39391000       5.44554000      -1.28359505      -0.67781054       0.36945417
Zn       0.27022000       0.00650000       3.43699000       0.12799569      -0.70647452      -0.78431595
Zn       0.69603000       1.13160000       5.35135000      -0.07108868       1.20761626       0.97263591
Zn       4.98126000       1.75053000       3.53129000       0.56800472      -0.39433315      -0.03946325
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.04293667 magmom=26.9412922 free_energy=-159.05570564 stress="-0.06462343531657656 -0.0008100696721887905 0.008212497142437394 -0.0008100696721887905 -0.06720693524802182 -0.0046650486675232855 0.008212497142437394 -0.0046650486675232855 -0.04807388562538186" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.48499000       2.74951000       7.38450000      -0.01718212      -0.30882135       2.45386707
Cr       7.27294000       0.10265000       1.47263000      -0.96568289      -0.97484998      -1.16718446
Cr       3.36565000       1.56712000       7.54607000       0.40183214      -1.03880831      -0.79727272
Cr       2.35997000       1.32628000       1.11266000      -0.45751881       0.46874590       3.24883205
Cr       4.94966000       1.50589000       0.08578000       0.52057068      -1.76952955       0.11385308
Cr       5.70506000       2.79114000       8.77347000       0.87305583       0.85080606       0.40054121
Cr       7.78692000       1.59642000       4.38523000       0.96466027      -1.79572957      -0.45398947
Cr       2.96376000       2.89476000       4.31138000      -1.04836595       1.50629695       1.58982673
O       -2.74496000       1.27982000       8.35748000       0.24399514       0.11092774      -2.58117899
O        8.50179000       1.38571000       0.50781000      -1.12076726       0.65509594       0.35058928
O        2.17325000       0.01688000       8.41014000       1.11781412       0.69383366      -0.17167349
O        3.64130000       2.75312000       0.56498000      -2.02486140       1.55387682      -0.09057598
O       -0.25437000       1.22441000       7.28759000       1.13570455       0.79127758      -1.53865060
O        5.93018000       1.54557000       1.87071000       0.87645826       0.42306180      -0.46936725
O        4.62547000       0.08041000       7.10197000       0.46965835      -0.08310097      -0.33874556
O        1.05298000       2.87737000       1.53794000       0.11209549      -0.93923566       1.20463345
O       -2.26796000       2.95912000       5.71948000      -0.46908525       1.09656869      -0.18342532
O        8.19077000       0.03106000       3.10787000       0.44972660       0.78480049       0.28576750
O        2.58682000       1.37484000       5.74086000       0.29837590       0.55589801      -0.12694111
O        3.14511000       1.54544000       3.01007000       0.27153426      -1.71822472      -0.83244042
Zn       5.69700000       0.35896000       5.41967000      -1.34434380      -0.49998087       0.57184829
Zn       0.35693000       2.91693000       3.43262000      -0.20914724      -0.16808375      -0.14572168
Zn       0.64665000       1.23617000       5.51648000       0.00859194       0.25303791      -0.66429602
Zn       5.12132000       1.79202000       3.59973000      -0.08711881      -0.44786282      -0.65829556
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.04287995 magmom=27.3595898 free_energy=-159.0542903 stress="-0.06843350869472381 -0.010011796085247182 0.021134452226055103 -0.010011796085247182 -0.06273494436575416 0.002025845270653946 0.021134452226055103 0.002025845270653946 -0.05531688236453388" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.58536000       2.61457000       7.46456000       1.77360089       1.94495123       0.00637997
Cr       7.25439000       0.11843000       1.36498000      -0.83015211      -1.14770711       0.40263852
Cr       3.39577000       1.64882000       7.44790000       0.39413559      -1.82317997       0.18376805
Cr       2.29265000       1.36527000       1.18542000       0.94905619      -1.05630345       1.59971880
Cr       4.95615000       1.43104000       0.12483000      -1.34842115      -0.34774754      -1.73560874
Cr       5.65475000       2.86009000       8.75526000       1.68191539       0.13901063       1.32609437
Cr       7.78832000       1.54332000       4.37753000       0.87892317       0.95851381       0.11285600
Cr       2.97571000       2.87008000       4.28960000      -0.39847015       1.35261451       0.87054938
O       -2.75902000       1.28129000       8.20937000       0.10317645      -0.85672929       0.21050264
O        8.35597000       1.44648000       0.53744000       0.48464665       1.75566388      -0.53619031
O        2.28420000       0.11218000       8.32131000       0.31748546      -0.01649705      -0.24385326
O        3.51155000       2.70959000       0.59943000      -0.44113895       1.19149279      -1.10251096
O       -0.17095000       1.16061000       7.25151000      -1.33734495      -0.09594938       0.85704936
O        5.93218000       1.58595000       1.70737000       1.44684626       0.29055931       2.46896003
O        4.77242000       0.02747000       7.05584000      -1.48055988       0.77219177       0.14982941
O        1.12929000       2.82896000       1.58868000      -1.83759158      -0.05890595       0.70398046
O       -2.33604000       0.07480000       5.70027000       0.29542149      -0.56194386       0.55159452
O        8.18231000       0.13552000       3.11325000       0.31544891      -0.92408734      -0.74285489
O        2.62063000       1.38743000       5.68765000      -0.16184104       0.42559890      -0.24989541
O        3.30046000       1.51345000       2.99008000      -0.39364707      -1.37796091      -0.38276586
Zn       5.58847000       0.29341000       5.40380000       0.23818784       0.02000372       0.31979257
Zn       0.45444000       2.84614000       3.43327000      -1.07550710       0.03844368       0.25424258
Zn       0.58866000       1.37748000       5.64305000       1.20777462       0.13824629      -2.55448485
Zn       5.27936000       1.81553000       3.64866000      -0.78194494      -0.76027868      -2.46979239
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.30695705 magmom=27.0297128 free_energy=-158.31774091 stress="-0.07531833374883809 -0.011579043358363803 0.013215385697881232 -0.011579043358363803 -0.07331691615331802 0.01513794669397288 0.013215385697881232 0.01513794669397288 -0.05781477162221241" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.59676000       2.58293000       7.54849000       0.11729882       1.92048204      -1.00110829
Cr       7.20765000       0.09206000       1.27528000       2.07583221       1.81969069       0.44760896
Cr       3.44666000       1.62797000       7.33667000       0.03872030      -0.36268079       2.22329563
Cr       2.25847000       1.36013000       1.39066000      -0.49123370      -0.68820665      -1.51997397
Cr       4.91253000       1.31883000       0.08921000      -0.16260732       0.87325291       0.57574210
Cr       5.70095000       2.95713000       8.80416000       0.12163647      -0.12779769       0.49345110
Cr       7.85807000       1.52186000       4.37633000       0.65716361       0.54027491       0.12705399
Cr       2.96326000       2.92588000       4.31847000       0.41576842      -0.63124532      -0.60950331
O       -2.84050000       1.17062000       8.06107000       0.75669606       0.66591755       0.97069973
O        8.33777000       1.75230000       0.43414000      -0.07286637      -2.03147160       0.09327677
O        2.39408000       0.19931000       8.22187000      -1.14547908      -0.40980237      -0.23452152
O        3.29646000       2.86707000       0.47397000       0.19094233      -1.91221372       1.68103398
O       -0.27181000       1.12051000       7.38196000       0.48570640       0.42707718      -2.63813397
O        6.09883000       1.64079000       1.75414000      -1.91949680      -0.78330387       0.44981006
O        4.69983000       0.10606000       7.15023000       0.24964559       0.77288446      -1.91137114
O        0.90858000       2.74179000       1.65082000       0.79223485       0.72252041       0.29303320
O       -2.29993000       0.04984000       5.70990000      -0.14727143      -0.74763783       0.05631147
O        8.14435000       0.09239000       3.06086000       0.23354313      -0.60982851      -0.25943359
O        2.70300000       1.50553000       5.57179000      -0.93898404      -0.71010653       0.93476348
O        3.33469000       1.22072000       2.94248000       0.23741573       1.92978882       0.28434713
Zn       5.47091000       0.22061000       5.39564000       1.28231885       0.22252113       1.01491775
Zn       0.51430000       2.77007000       3.47850000      -1.99437633       0.25071956       0.90487365
Zn       0.56577000       1.54061000       5.64420000       0.33921164      -0.40910735      -0.60624400
Zn       5.42299000       1.80309000       3.59309000      -1.12181935      -0.72172742      -1.76992922
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.30529526 magmom=26.8722135 free_energy=-158.31570779 stress="-0.07016774196459427 -0.00040222258996528234 0.011306948825001854 -0.00040222258996528234 -0.06369143732046649 0.010975790173008123 0.011306948825001854 0.010975790173008123 -0.06786199363944682" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.58371000       2.67594000       7.55911000       0.01904150       0.18640627      -0.56218484
Cr       7.26010000       0.13564000       1.23928000      -0.57120416       0.00936991      -0.07193127
Cr       3.48474000       1.59576000       7.33320000      -2.38010888       2.18321097       1.51519194
Cr       2.19762000       1.30647000       1.54336000      -0.67077374      -0.27517917      -2.71062046
Cr       4.83040000       1.24448000       0.05531000      -0.63694797       1.21714630       0.49683868
Cr       9.80858000       0.07824000       0.02117000      -1.53732586      -0.58827508      -1.72797019
Cr      -1.89943000       1.52293000       4.38550000      -0.22896543      -2.24394876      -0.36454966
Cr       2.97464000       2.95590000       4.31629000       0.29430376      -1.28229687       0.26024290
O       -2.80417000       1.18038000       8.10922000       1.08355906       1.38943665       0.32928424
O        8.35781000       1.75103000       0.32899000      -0.31815710      -1.34907535       1.03088096
O        2.25019000       0.24016000       8.14490000       1.19239405      -0.88811659       0.12138023
O        3.21741000       2.71642000       0.59698000       0.68095214      -0.27833721       0.34187274
O       -0.27711000       1.17730000       7.22867000       0.09016033       0.26081105      -0.50004888
O        5.99410000       1.58801000       1.70287000       0.42095452       0.29832940      -1.01184787
O        4.67619000       0.24699000       7.06849000       1.30405796      -1.84980111       0.34884118
O        0.80453000       2.78396000       1.66505000       1.54982987      -0.27743750       2.30951045
O       -2.23149000       2.84620000       5.69803000      -0.48107332       1.21395876       0.43588099
O        8.10029000       2.90618000       3.01499000       0.45054073       0.98025226       0.10418460
O        2.66467000       1.50597000       5.58023000      -0.61847532      -0.29179128       0.60480588
O        3.34988000       1.26830000       3.00001000       0.44257151       1.96840264       0.28546535
Zn       5.41847000       0.16089000       5.40983000       2.02477299       0.05061764      -1.05984804
Zn       0.48597000       2.71255000       3.57926000      -1.64113890       0.83182538      -1.06674436
Zn       0.55923000       1.68025000       5.58231000       0.79226355      -0.94338183       0.40602390
Zn       5.50559000       1.75316000       3.47258000      -1.26123129      -0.32212647       0.48534152
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.71315523 magmom=26.8924067 free_energy=-157.72645417 stress="-0.05731999447984955 -0.01604528743351889 0.009337382811471867 -0.01604528743351889 -0.06368921509979882 -0.003999188133703168 0.009337382811471867 -0.003999188133703168 -0.06377778875526081" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.56526000       2.80518000       7.51568000       0.96957775       0.09273326       0.08114622
Cr       7.29438000       0.17530000       1.22413000      -2.02789678      -1.83578764      -0.16958104
Cr       3.41632000       1.65164000       7.40597000      -0.31972730      -0.74522044       0.49419575
Cr       2.10909000       1.24071000       1.59366000       3.22975948       1.28873719      -1.39984271
Cr       4.70761000       1.22490000       0.02330000      -0.07744321       0.19695102      -0.79400331
Cr       9.79691000       0.12406000       0.02525000       0.97808790      -1.34822119      -0.42864793
Cr      -1.80542000       1.42439000       4.37989000      -1.19215799      -0.78636086       0.35524009
Cr       3.00246000       2.94093000       4.32199000      -0.49582004       2.12684545       2.42413116
O       -2.64612000       1.40287000       8.26834000      -1.26090123      -1.04763150       0.87483551
O        8.39703000       1.51503000       0.39164000       0.18179483       1.97722777       0.68562503
O        2.19646000       0.17657000       8.14031000       1.48616747      -0.30589492      -0.10439771
O        3.34623000       2.49864000       0.76768000      -0.43596608       1.84576710      -1.11003245
O       -0.25871000       1.29039000       7.11404000      -0.75269317       0.14387322       0.44298451
O        5.92050000       1.55820000       1.41037000       1.65902367       0.75504562       3.40879946
O        4.80653000       0.14157000       7.15260000      -0.78412066       0.23226718      -0.84906121
O        0.91131000       2.79319000       1.83247000      -1.32926955      -1.05761849      -0.22944808
O       -2.19939000       2.83803000       5.69653000      -0.70673117       0.68312370      -0.11449402
O        8.09855000       2.90112000       3.03804000       0.27902600       0.27568051      -0.48420455
O        2.56929000       1.43920000       5.68296000       0.30735803       0.58760660      -0.33251951
O        3.36618000       1.62024000       3.14423000      -0.21968541      -2.92478843      -1.81103314
Zn       5.46407000       0.10246000       5.35812000       1.46692767       0.06970459      -0.03606375
Zn       0.37853000       2.70350000       3.64743000      -1.16186120       1.65103644      -2.31271494
Zn       0.58991000       1.77523000       5.51822000       1.17950403      -1.61600061       1.85996492
Zn       5.53044000       1.67738000       3.36854000      -0.97295303      -0.25907557      -0.45087832
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.00274251 magmom=26.8574551 free_energy=-158.01325858 stress="-0.06598399856640824 -0.01214864603396914 0.011852138580400885 -0.01214864603396914 -0.07951801578304493 -0.0058264124309458905 0.011852138580400885 -0.0058264124309458905 -0.06763217173640586" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.52804000       2.93251000       7.46266000      -1.68240686      -0.75933222       1.47251477
Cr       7.23622000       0.12242000       1.21398000       0.99510804      -0.37509924       0.50912946
Cr       3.34557000       1.66322000       7.48890000       2.93564498      -1.93252456      -0.31149903
Cr       2.16296000       1.24041000       1.58953000       1.24799484       0.48797845      -1.45317774
Cr       0.55725000       1.23163000       8.83300000       3.46148422       0.01104576       1.48527928
Cr       9.82048000       0.09763000       0.00178000       0.20393975      -1.40762940       1.28846321
Cr      -1.79615000       1.29322000       4.37950000      -1.21940885       2.98416736       0.20920258
Cr       3.01125000       0.04552000       4.43338000       0.04446209       0.00169570      -0.23422917
O       -2.74258000       1.46543000       8.56922000       0.19774521      -0.29399479      -1.74600515
O        8.52890000       1.54093000       0.57126000      -0.84785455       0.49350400      -0.58642444
O        2.34474000       0.11308000       8.17787000      -1.68267900       1.26290269       0.85315108
O        3.48345000       2.59573000       0.68027000      -2.02076441       1.20430409       0.34841818
O       -0.36037000       1.42635000       7.19901000       0.69568843       0.31863544      -2.21838816
O        6.03080000       1.60759000       1.50792000      -0.69215728      -0.44983075      -0.26170378
O        4.78659000       0.05786000       7.21988000      -0.44825750       0.74928565      -2.09263540
O        0.88399000       2.67624000       1.82641000       0.25353458       0.94434547       0.29648704
O       -2.24173000       2.94388000       5.67763000      -0.57173201      -1.35108015       0.75959896
O        8.12751000       2.94120000       3.03390000      -0.21747503      -1.34352788      -0.90819346
O        2.60010000       1.49837000       5.73104000       0.10999127       0.47261496       0.34614558
O        3.27143000       1.54505000       3.12457000       0.25803653      -0.65240253       0.37309395
Zn       5.57947000       0.04662000       5.27343000       0.38446559       0.04390727       0.69006754
Zn       0.21774000       2.78443000       3.61202000       0.01904150       0.87607851      -1.13893243
Zn       0.67667000       1.78498000       5.52424000       0.07682675      -1.19399348       0.67610402
Zn       5.51015000       1.58460000       3.27062000      -1.50122828      -0.09105034       1.64353311
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.60454421 magmom=26.874548 free_energy=-158.61628268 stress="-0.07519904129536029 -0.015181294648935126 0.01735512640679771 -0.015181294648935126 -0.07685522455602668 0.010304696970148174 0.01735512640679771 0.010304696970148174 -0.06050105366136173" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.59248000       0.06509000       7.47633000       0.06457527      -0.35574862       1.28312481
Cr       7.22344000       0.04511000       1.23702000       0.77017166       0.81635774       0.53541048
Cr       3.43504000       1.58599000       7.55043000       1.27168454       0.52013670      -0.16596400
Cr       2.26295000       1.29002000       1.52094000      -0.89291994       0.39573731      -1.17845830
Cr       4.68891000       1.26827000       0.00121000       1.82403608       2.32164911      -0.39545416
Cr       9.84875000       2.95055000       0.03466000      -0.71491759       0.36625169       0.04227928
Cr      -1.88333000       1.29244000       4.37947000      -0.91046706       1.37760568       0.27164422
Cr       3.01234000       0.12290000       4.55877000       0.05771829      -1.81556558      -0.32664005
O       -2.81643000       1.44123000       8.55179000       1.27927292      -0.16110379      -1.87048792
O        8.52508000       1.63900000       0.61708000      -0.98983655      -1.45566506      -0.98682092
O        2.27047000       0.21311000       8.32690000       0.39431320      -1.10626279      -1.11004455
O        3.40647000       2.87687000       0.54858000      -1.17870707      -1.70524818       0.65966607
O       -0.34068000       1.57097000       7.09802000       0.26042342      -0.70674203       0.22806233
O        6.01471000       1.55741000       1.51423000      -0.90444533      -0.33121008       0.52161205
O        4.69359000       0.10766000       7.02635000       0.64136733       0.04283719       0.81609148
O        0.94117000       2.72197000       1.78057000       0.30843210       0.93625220       0.92200585
O       -2.30064000       2.87052000       5.72400000       0.05616514      -0.48116183      -0.35724103
O        8.07524000       2.82375000       2.99889000      -0.46940990      -0.05902121       0.35622183
O        2.73326000       1.63875000       5.79876000      -0.96885310      -0.63413243       0.54787608
O        3.19939000       1.28480000       3.15420000       1.08241939       2.50318253      -0.74254358
Zn       5.69774000       2.95467000       5.21265000      -0.94654468      -0.00237712       0.60599751
Zn       0.06778000       2.91926000       3.52211000       1.81182329      -0.09893288       0.11132516
Zn       0.77010000       1.72749000       5.55307000      -0.35232674      -0.33551175      -1.12004586
Zn       5.42188000       1.48291000       3.26825000      -1.49397470      -0.03132680       1.35238323
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.88368286 magmom=26.9780739 free_energy=-158.89653108 stress="-0.07370588971709954 0.012174273620507946 0.007641731448987575 0.012174273620507946 -0.07628145459329874 -0.005619101429344737 0.007641731448987575 -0.005619101429344737 -0.06282446450862604" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.64849000       0.10812000       7.52605000       2.90582649      -2.17845338      -1.21942779
Cr       7.24509000       0.00645000       1.28713000      -2.01155511      -0.12254774      -0.86956210
Cr       3.59395000       1.53395000       7.57212000      -2.02479365       1.14337550      -0.67652784
Cr       2.29568000       1.36361000       1.42402000       0.02645560       1.62958490       0.10666727
Cr       4.83179000       1.40103000       0.00060000      -1.20622992       1.13959361      -2.00091498
Cr      -0.02217000       2.86285000       0.07058000       0.24706776       1.14817988      -0.66042670
Cr       7.84236000       1.35623000       4.38143000       0.10228337      -1.46102382       0.89957874
Cr       3.01608000       0.11879000       4.63071000       0.28419570      -0.53338614      -1.98982034
O       -2.73599000       1.42245000       8.25501000      -0.81428271       0.96126280       1.13163105
O        8.39506000       1.51648000       0.49315000       0.36124803      -0.22668904       1.73072438
O        2.21253000       0.15596000       8.31294000       1.39851379      -1.06902536      -0.46739098
O        3.30365000       2.95604000       0.47594000       1.09967034      -0.81356000       0.65735285
O       -0.28839000       1.57268000       7.13518000      -0.02538621      -0.42338195      -0.08542351
O        5.86982000       1.45804000       1.53996000       1.59984536       0.44810482       2.31897379
O        4.72313000       0.13816000       7.05122000       1.66213887      -1.37437565       0.21521970
O        1.07167000       2.92028000       1.80921000      -1.13409274      -0.84911081       0.22468596
O       -2.26325000       2.75759000       5.71939000      -0.21325946       1.20124396      -0.09764578
O        7.91591000       2.74927000       3.07178000       0.90306029       1.33615632      -0.49998453
O        2.78511000       1.63516000       5.88221000      -1.04183292      -0.59701131      -0.37737172
O        3.24460000       1.39840000       3.14819000      -0.07259908       0.96433928       0.06222187
Zn       5.74692000       2.90997000       5.18084000      -1.12421626      -0.05501764       1.33655762
Zn       0.01706000       0.07888000       3.46086000       1.36172440      -0.26038078       0.65013027
Zn       0.82964000       1.65636000       5.51579000      -1.13038188      -0.19629791      -0.42637003
Zn       5.27875000       1.39067000       3.35217000      -1.15340005       0.18842044       0.03712280
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.87022117 magmom=26.8876746 free_energy=-159.88078063 stress="-0.057044357971198285 -0.005106019170292964 0.00013816991031205043 -0.005106019170292964 -0.06402929436005411 -0.006919023686954552 0.00013816991031205043 -0.006919023686954552 -0.04532930361556303" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.55749000       0.03771000       7.50761000       0.73507694      -0.27523800       0.17451763
Cr       7.17188000       2.92669000       1.31241000      -0.11582150      -0.40090388      -0.05034988
Cr       3.65156000       1.52634000       7.53500000      -0.56696307      -1.20778169       0.56195776
Cr       2.31526000       1.49614000       1.37098000      -0.18537691      -0.04664061       0.27418397
Cr       0.85871000       1.56533000       8.77892000       0.22938327      -0.88138479       1.09599181
Cr      -0.01771000       2.85080000       0.06659000       0.18842314       1.11787145       0.98320388
Cr       7.72695000       1.35942000       4.40511000       0.89888744       1.03645973      -0.20561149
Cr       3.02645000       0.08229000       4.59063000      -0.25180491      -0.12469872      -1.72862930
O       -2.80972000       1.55639000       8.21956000       1.44464141      -1.06610598       0.66854054
O        8.42713000       1.34286000       0.58723000       0.16066165       0.68248402       0.19943043
O        2.32803000       2.91731000       8.23967000       0.75074480       0.55455039       0.16925950
O        3.42894000       2.93126000       0.50707000      -0.36542291       0.82816308       0.48654106
O       -0.25570000       1.50010000       7.22126000       0.03633366       0.32375093      -2.03845408
O        5.94019000       1.43744000       1.73296000      -0.18261527       0.01173427      -0.85914744
O        4.96319000       2.93424000       7.23183000      -1.12126207       0.40091678      -2.17558832
O        1.03040000       0.01306000       1.76696000      -0.08534784      -0.01486733       0.31963210
O       -2.19602000       2.86270000       5.68621000      -0.49367306      -0.02700500       0.70996822
O        7.86913000       2.88982000       3.10951000       1.04101237      -0.39972874      -0.50987814
O        2.77054000       1.51832000       5.85056000      -0.31207142       0.58375734       0.07477021
O        3.20040000       1.65708000       3.15055000      -0.38623446      -0.92042892      -0.01704619
Zn       5.72181000       2.86993000       5.20572000      -0.63133444      -0.16715231       1.89358523
Zn       0.03948000       0.17007000       3.45792000       0.62936704      -0.37061563       0.50311509
Zn       0.82436000       1.58785000       5.44024000      -1.24045596      -0.07356962      -0.12156451
Zn       5.11128000       1.32190000       3.44944000      -0.17614791       0.43643324      -0.40842807
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.82890769 magmom=26.8735745 free_energy=-159.8387178 stress="-0.05064717775589701 0.0050844149479178325 -0.0034645176367811346 0.0050844149479178325 -0.06568183872103597 -0.010276782344869428 -0.0034645176367811346 -0.010276782344869428 -0.04272481514916886" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.42160000       2.90953000       7.48398000      -0.11793391       1.09653231       0.93853533
Cr       7.11701000       2.88089000       1.34378000       2.31396573       0.39026443      -0.05790358
Cr       3.67095000       1.46227000       7.50131000      -0.19168138      -1.52446489       0.67102934
Cr       2.31757000       1.61792000       1.35697000      -0.10411350      -1.11576078      -0.36106323
Cr       0.92280000       1.66609000       8.74762000      -0.51009056      -1.86462051       0.52204314
Cr      -0.00202000       2.90458000       0.08871000       0.20312196       0.08224002      -0.26646773
Cr       7.67901000       1.40876000       4.40991000       0.97146544       1.70535166      -0.32091016
Cr       3.00899000       0.04903000       4.47653000      -1.27163528       0.96599129       0.68231290
O       -2.68617000       1.52981000       8.37991000       0.81215762      -0.43442847      -0.38125959
O        8.52208000       1.31315000       0.69714000      -0.70725207       0.75350298      -1.01979341
O        2.45522000       2.81223000       8.25551000       0.46561710       1.06013215      -0.32913308
O        3.57928000       0.07215000       0.57608000      -1.27676875       0.77741259      -0.09370646
O       -0.16666000       1.48451000       7.08370000       0.18417721      -0.08705313      -0.27393135
O        5.95166000       1.41846000       1.67513000      -1.39473198      -0.23436418       0.77159323
O        4.99275000       2.82175000       7.15666000      -0.75325686       0.81184059      -0.46608404
O        0.98895000       0.04488000       1.72370000       0.61545707       0.73240102       1.20815704
O       -2.17942000       0.00933000       5.73717000      -0.94735908      -1.00239420      -0.00950017
O        7.94472000       0.01104000       3.09176000       0.28419538      -0.86370127       0.10607793
O        2.80246000       1.50105000       5.77840000      -0.41228550       0.30116488       0.27309212
O        3.03588000       1.68270000       3.15034000       0.66440499      -1.91910231      -0.78073669
Zn       5.65588000       2.82713000       5.30683000       0.03117255       0.00135462       0.87801378
Zn       0.09117000       0.23293000       3.49053000       0.11592928      -0.62972142      -0.37850972
Zn       0.76123000       1.52591000       5.35156000      -0.09857223       0.28633412       0.09764049
Zn       4.96237000       1.28378000       3.52985000       1.12401679       0.71108851      -1.40949611
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.04553718 magmom=26.850692 free_energy=-159.05869916 stress="-0.053026350482869314 0.01120110993196188 -0.010837664533720301 0.01120110993196188 -0.0633036270054653 0.007161019609854989 -0.010837664533720301 0.007161019609854989 -0.06691635904440231" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.29087000       2.88239000       7.49372000      -0.79598960       1.37540819       0.37070683
Cr       7.18385000       2.86240000       1.39032000      -0.29581372       0.27721980      -1.09060830
Cr       3.67651000       1.32259000       7.48615000      -2.00889601       1.65654533       0.72502239
Cr       2.30658000       1.67922000       1.34548000       1.15758911      -0.77083990       0.09091939
Cr       0.95065000       1.66358000       8.75533000      -0.24421013      -0.94459204      -0.19350463
Cr       0.03796000       0.01344000       0.10936000       0.40179615      -0.37834243      -0.91120819
Cr       7.70214000       1.54073000       4.39971000       0.34250897      -2.00912104       0.74510880
Cr       2.90478000       0.04247000       4.39143000      -0.93237190      -1.56500116       1.37098121
O       -2.43556000       1.41402000       8.45705000      -1.19522454       1.07597019      -2.45885997
O        8.53324000       1.42477000       0.58286000      -0.87217034      -0.09097742       0.37428237
O        2.53942000       2.85634000       8.28029000      -0.76184740      -0.27686933       0.08426566
O        3.61182000       0.27055000       0.54881000      -0.65949330      -1.01704534      -0.20889387
O       -0.03259000       1.48192000       7.01970000      -0.37800943      -0.27002882       0.10600114
O        5.76585000       1.38440000       1.63147000       1.84380638       0.24061974       1.91877499
O        4.81530000       2.85001000       7.10792000       1.63914100      -0.63622164       0.95763163
O        1.05879000       0.19495000       1.78471000      -0.37261932      -0.23816804       0.05317325
O       -2.27284000       2.92073000       5.76647000      -0.18195153       0.64745642       0.32031241
O        7.99405000       2.91762000       3.12607000       0.41573490       1.18680108      -0.35919283
O        2.82628000       1.54342000       5.71375000      -0.68148907      -0.62190359       0.26790446
O        2.93288000       1.40748000       3.09896000       1.16880759       1.85070488       0.25178928
Zn       5.58540000       2.78099000       5.43036000       0.51134445       0.16950875      -1.14271915
Zn       0.15116000       0.26074000       3.51518000      -0.52131915      -1.19347834      -1.41452462
Zn       0.69164000       1.48216000       5.25177000       0.77130419       1.00500213       1.36114084
Zn       4.87675000       1.28075000       3.55699000       1.64937269       0.52735256      -1.21850310
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.9636189 magmom=27.0163168 free_energy=-158.97893231 stress="-0.0533113966469882 -0.0029256955064413835 -0.014345767471331212 -0.0029256955064413835 -0.06026676012897167 0.004026105191061342 -0.014345767471331212 0.004026105191061342 -0.06287556933623183" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.19309000       2.94681000       7.49490000      -2.46014200       0.66412904      -1.19465162
Cr       7.26224000       2.86501000       1.41106000      -0.79617211       0.72573049      -1.13783850
Cr       3.55795000       1.25089000       7.48663000       0.41551347       1.71730420       0.83252947
Cr       2.35158000       1.68942000       1.33386000       0.34637016       0.28241378      -1.72812628
Cr       0.96970000       1.57298000       8.79532000       0.51043808      -0.44976841       1.43293021
Cr       0.11284000       0.08593000       0.08399000      -0.14028755      -0.19213257      -1.04979354
Cr       7.77138000       1.60555000       4.43647000      -0.33061860      -1.59617719       0.66419828
Cr       2.70195000       2.90860000       4.38339000       0.99255151       0.10716439       0.34406594
O       -2.44438000       1.50423000       8.15977000      -0.17525261       0.46103948       1.38343705
O        8.50545000       1.53456000       0.45203000      -0.57217325      -1.21309772       2.03529040
O        2.40097000       2.86175000       8.35372000      -0.07327845      -0.17313237      -0.37283885
O        3.58391000       0.28956000       0.43850000      -0.08233937      -1.34395303       1.60815646
O        0.06199000       1.46100000       7.11107000      -0.22868894       0.41799070      -1.86056859
O        5.88359000       1.42730000       1.77764000       0.77544540      -0.03249588       0.16136321
O        4.87670000       2.77817000       7.35682000      -0.54668922       0.02098307      -3.00662441
O        1.08092000       0.31292000       1.72959000       0.04391629      -1.01458718       0.73579331
O       -2.34345000       2.94923000       5.81079000       0.64382446       0.89682395      -0.18830090
O        8.02673000       0.07604000       3.13707000       0.87518980       0.32497666      -0.00185139
O        2.75663000       1.44920000       5.67925000      -0.65489920      -0.46675574       0.82806442
O        2.98946000       1.41614000       3.09575000       0.39558659       0.52558943      -0.09780766
Zn       5.52321000       2.73110000       5.50284000       0.28611131       0.31263910      -0.15392484
Zn       0.19477000       0.21988000       3.47970000      -0.98968541      -0.99275508      -1.70387382
Zn       0.64579000       1.49231000       5.19337000       0.28060348       0.88105321       2.60312967
Zn       4.88086000       1.30821000       3.53928000       1.48467615       0.13701769      -0.13275801
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.31169122 magmom=27.3694163 free_energy=-158.32303081 stress="-0.06628072495339211 -0.015280045709177783 0.016437731357514015 -0.015280045709177783 -0.06740597980144987 -0.0013121781223784537 0.016437731357514015 -0.0013121781223784537 -0.05668929860844466" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.21127000       0.11815000       7.41315000      -1.16206702      -0.26733807       0.36721671
Cr       7.31808000       2.91877000       1.39773000       1.36540852       0.94975529       0.22983922
Cr       3.40664000       1.28642000       7.52584000       1.81277640       0.34806504       0.36540073
Cr       2.43018000       1.69562000       1.24905000      -1.63216744      -1.02863076       0.20763127
Cr       5.06139000       1.40961000       0.07040000      -1.14373182       0.41046779       0.76636471
Cr      -3.87647000       0.16858000       8.83289000      -1.61181468      -0.28296322      -1.07233727
Cr      -2.01534000       1.60144000       4.53566000      -0.23040415       1.54373007      -1.34479486
Cr       2.50929000       2.77606000       4.42986000       2.28174691       1.38904523      -0.24047700
O       -2.57302000       1.73459000       8.03523000       1.51869969      -0.68973982       1.52639284
O        8.45805000       1.43916000       0.61134000      -0.15707868      -0.47454959      -0.48875953
O        2.15312000       2.86138000       8.42180000       1.85676979       0.07963493      -0.32190676
O        3.59644000       0.04592000       0.51669000       0.82246049       1.38631877      -0.37145272
O        0.10779000       1.53142000       7.10095000      -0.82689067       0.58409309       0.27220041
O        6.20242000       1.47978000       1.90668000      -2.67849298      -0.83039410      -0.13612462
O        4.93062000       2.65708000       7.26864000      -2.16421607       0.36532472      -0.06949005
O        1.12239000       0.25185000       1.62491000       0.94517029      -0.32321169       1.07072860
O       -2.22136000       0.16965000       5.77327000      -0.28260779      -0.73969384       0.36154235
O        8.13415000       0.26087000       3.14835000       0.22973804      -1.63620545      -0.05890058
O        2.56351000       1.23574000       5.73815000       0.10974032       0.74148020       0.47021389
O        3.08541000       1.60974000       3.04585000       0.49752683      -1.55264217      -0.37295442
Zn       5.46019000       2.68287000       5.55096000       0.87795314       0.42560935      -1.52348145
Zn       0.20155000       0.10663000       3.36003000      -0.50759853       0.06157322      -0.60311037
Zn       0.59541000       1.55769000       5.23792000      -0.51032404      -0.47408734       0.92837613
Zn       4.98077000       1.35281000       3.52129000       0.58940345       0.01435835       0.03788277
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.33181936 magmom=26.9608279 free_energy=-158.33918326 stress="-0.08867091809083025 -0.025896534309234134 0.021070634817491905 -0.025896534309234134 -0.0817929863591229 0.001510069507063425 0.021070634817491905 0.001510069507063425 -0.049045650042480016" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.27354000       0.21759000       7.34962000       0.43362866      -0.45415126       3.19135307
Cr       7.39649000       0.02808000       1.42544000      -1.24371400      -2.47522820       0.59647915
Cr       3.36339000       1.33285000       7.57476000       0.12113937      -0.85030560       0.03928593
Cr       2.43789000       1.65328000       1.20057000       0.12128816      -0.89370737       1.00336067
Cr       5.03252000       1.30610000       0.20729000       0.60817322       2.45664350      -1.04807265
Cr      -3.89374000       0.22100000       8.69686000      -1.35021590      -0.46321313       0.52173080
Cr      -1.95765000       1.65902000       4.55764000      -0.37975021       0.16877869      -2.45402596
Cr       2.49782000       2.72527000       4.46070000       2.40757238       0.97939568      -0.95808013
O       -2.51801000       1.82809000       8.22071000       1.04252309      -0.80688915      -1.07184371
O        8.45694000       1.29867000       0.64084000       0.76781283       1.83421088      -1.04971239
O        2.25261000       2.86297000       8.44270000       0.40477831      -0.84312496       0.28901728
O        3.74087000       2.95459000       0.54800000      -1.33493810       0.28151427       0.10029252
O       -0.00935000       1.67658000       7.22090000       0.21261203      -0.12716419      -0.91268250
O        6.12042000       1.41921000       1.87632000      -0.45022933       0.21234874      -0.05877745
O        4.60832000       2.70062000       7.23240000       1.03980280       1.38956912      -0.91239644
O        1.25065000       0.14274000       1.57199000      -1.28083530       0.53527506       0.64667865
O       -2.12484000       0.20054000       5.73522000      -1.56023614      -0.49517151       0.60038224
O        8.17855000       0.16523000       3.18103000      -0.53111386      -0.10338207      -0.08263132
O        2.44161000       1.19038000       5.81131000       0.31530699       0.71425503       0.26373838
O        3.13709000       1.56859000       2.99325000       0.37743261      -1.01018688       0.90295760
Zn       5.44447000       2.66077000       5.50423000       0.15996980       0.55582089      -0.44601019
Zn       0.19825000       0.00598000       3.24452000       0.74880301       0.25940020       0.15351133
Zn       0.51781000       1.59740000       5.31206000      -0.08337127      -0.62255586       0.47351879
Zn       5.09879000       1.38936000       3.52562000      -0.54643916      -0.24213187       0.21192634
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.64340809 magmom=26.9329908 free_energy=-158.65364243 stress="-0.07192754362028948 0.00039881021337145206 0.011180852976780625 0.00039881021337145206 -0.07173153143541365 -0.009606007240522081 0.011180852976780625 -0.009606007240522081 -0.06134896922345604" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.29242000       0.27421000       7.43086000      -0.97477765      -0.75452654       1.34674767
Cr       7.40257000       2.94691000       1.47638000      -0.84023940      -0.76324471      -1.98053151
Cr       3.34173000       1.34709000       7.60801000       0.18086095       1.24625232      -0.65232540
Cr       2.44536000       1.56655000       1.24853000      -0.48014155       0.18660504       0.95841750
Cr       5.02128000       1.36184000       0.24795000      -0.25012751       1.30806304      -2.81216280
Cr       5.89258000       0.22885000       8.60917000       0.47061110      -1.22184896       0.56293945
Cr      -1.92876000       1.70118000       4.47487000      -1.13365383      -2.76847178       1.07852134
Cr       2.64992000       2.73689000       4.44945000       1.02338798       1.36120682      -0.12544940
O       -2.41587000       1.76669000       8.26447000      -0.58654837      -0.21259291      -0.82122533
O        8.57177000       1.40147000       0.48826000      -1.30339863       0.44366367       1.31548143
O        2.39056000       2.77715000       8.55233000      -1.21382752       0.72209122      -0.19709482
O        3.70020000       0.01002000       0.57106000      -0.99656742       0.48541736       0.44828372
O       -0.09640000       1.75312000       7.26520000       1.57401726      -0.55259022      -1.18795724
O        5.98911000       1.36048000       1.80669000       1.84660475       0.14633155       2.03006430
O        4.50635000       2.94135000       7.15861000       1.81598162      -1.72788554      -1.70323121
O        1.15758000       0.13140000       1.50999000      -0.43891318      -0.16752850       0.58086601
O       -2.28538000       0.13819000       5.77264000      -0.35440572       0.80272094       0.33683869
O        8.09566000       0.07442000       3.19702000       1.01535803       1.84448698      -0.68257044
O        2.42843000       1.30723000       5.81406000      -0.15695225      -0.27463801       0.17765283
O        3.13561000       1.37184000       3.10455000       0.13496872      -0.53082091       0.03508172
Zn       5.44877000       2.67252000       5.41780000       0.31727630       0.99112159       0.83540084
Zn       0.23545000       2.88983000       3.17262000       0.14581211       0.28749107       1.00288758
Zn       0.43300000       1.60091000       5.38339000       1.16020986      -0.27143386      -0.24225534
Zn       5.17840000       1.40683000       3.54769000      -0.95553565      -0.57986965      -0.30437959
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.32887318 magmom=27.288528 free_energy=-158.3385571 stress="-0.05521663105770867 0.011022973011041456 0.02074748223039356 0.011022973011041456 -0.06664403428049323 -0.005443676481588565 0.02074748223039356 -0.005443676481588565 -0.06642849054110977" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.33589000       0.27437000       7.57188000      -0.12753105      -1.81471560      -1.34631257
Cr       7.34518000       2.85146000       1.44972000       0.59172572       0.58879770      -0.01415608
Cr       3.33835000       1.41323000       7.58420000       1.33347911       0.45521344      -1.42537492
Cr       2.42128000       1.47972000       1.37689000      -2.27870707       0.94503520      -0.26115285
Cr       5.00752000       1.51384000       0.15476000      -0.77579626      -0.83771279       0.71386630
Cr       5.81776000       0.16864000       8.57454000       0.55165539      -0.52741179       0.52260556
Cr      -1.97426000       1.61596000       4.44433000      -1.13813958       1.14633659       1.42862701
Cr       2.88541000       2.80288000       4.43968000      -0.94440327      -1.74185687       2.51924194
O       -2.50339000       1.64658000       8.18497000      -0.39111037       0.93208882       0.78292041
O        8.56631000       1.57340000       0.44773000      -0.82681436      -0.80228835       0.10090761
O        2.29500000       2.82915000       8.61031000       0.89160564       0.86871617      -1.99941126
O        3.52783000       0.07612000       0.66091000       0.89986829       0.15287327      -0.34032018
O        0.01970000       1.71903000       7.24107000      -1.05137821       0.07323099       0.46298772
O        6.12526000       1.32690000       1.89507000      -0.71584319       0.63389371      -0.33030635
O        4.71583000       0.05241000       6.95490000      -2.06798378      -0.30983296       1.96281463
O        0.96899000       0.12982000       1.43155000       1.09458355      -0.34785860       1.39236441
O       -2.45985000       0.18653000       5.80415000       1.47695132      -0.23467055      -0.04632922
O        8.14683000       0.22505000       3.16842000       0.93030301      -1.54365794      -0.61404558
O        2.45859000       1.41375000       5.77196000      -0.05131285      -0.76683694       0.57759491
O        3.08556000       1.16753000       3.23531000       0.79443870       3.03624495      -2.97244198
Zn       5.47530000       2.73502000       5.34502000       1.19586661       0.50005997      -0.20433754
Zn       0.29521000       2.82151000       3.17329000      -0.49952811       0.22850353       1.16076802
Zn       0.38908000       1.58783000       5.41960000       1.83305092      -0.05812678      -1.11871980
Zn       5.21392000       1.39333000       3.56733000      -0.72498018      -0.57602515      -0.95179019
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.62759921 magmom=26.8504726 free_energy=-158.64194034 stress="-0.05743370057668988 0.00041369988888555876 -0.0026789529470582574 0.00041369988888555876 -0.06336808081078199 0.0006871813604733884 -0.0026789529470582574 0.0006871813604733884 -0.05544524242629618" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.39963000       0.17932000       7.63042000      -0.15513436      -0.19680548      -0.50005705
Cr       7.30893000       2.79871000       1.41963000       1.15693025       2.48790520      -0.44475365
Cr       3.40177000       1.51569000       7.46696000      -0.36327645       0.28760837       0.84171737
Cr       2.26076000       1.44263000       1.49431000      -0.04090024       1.46158266      -2.88880293
Cr       4.96132000       1.64010000       0.08522000       0.87238814      -0.69083891       2.33019855
Cr       5.77391000       0.07222000       8.60585000       0.28825949       0.55305197       1.81525775
Cr       7.77954000       1.55867000       4.49782000       1.17428826       1.33230252      -1.32403142
Cr       3.07003000       2.82237000       4.51530000      -1.67424617       0.76119672      -0.66771962
O       -2.72476000       1.62775000       8.23420000       1.01006868      -0.47102866      -0.15870308
O        8.48265000       1.61822000       0.37702000       0.10610557      -1.21063714       0.42370386
O        2.22686000       0.09624000       8.36449000       0.64258176      -0.58113365       0.07515966
O        3.56587000       0.16097000       0.66285000      -0.39567191      -0.35949791      -0.07961399
O       -0.03901000       1.66636000       7.37563000      -1.72370947      -0.04094879      -3.14977607
O        6.15690000       1.38534000       1.84224000      -1.51921118      -0.40831646       0.08865675
O        4.64324000       0.04978000       7.10009000       0.15919594      -0.21576361      -2.48331651
O        0.95848000       0.06275000       1.47266000      -0.04055359      -0.63390056       1.30942719
O       -2.30777000       0.18488000       5.78821000      -0.07791510      -1.37652928       1.06190457
O        8.28969000       0.15694000       3.10136000      -1.10167256      -0.81941229       0.18186087
O        2.56590000       1.39259000       5.75956000      -0.38717480      -0.27000210      -0.32174726
O        3.15686000       1.38381000       3.08617000       1.20973562      -0.23494387       1.92183375
Zn       5.55742000       2.83411000       5.27379000       0.57800923       0.36184449       2.09849953
Zn       0.34992000       2.76208000       3.26374000      -0.50646471       0.38047343       1.17120359
Zn       0.41869000       1.56638000       5.38483000       1.32147708      -0.21038712       0.29666533
Zn       5.21037000       1.34915000       3.54704000      -0.53310948       0.09418049      -1.59756718
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.52365688 magmom=26.8555124 free_energy=-158.5373519 stress="-0.05420932295631212 -0.0035671783034421376 0.011436178709717445 -0.0035671783034421376 -0.08192501179080992 -0.004970786851217047 0.011436178709717445 -0.004970786851217047 -0.050330393948537146" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.46822000       0.07526000       7.63567000      -0.22894930       0.65146464      -0.02460660
Cr       7.32518000       2.86831000       1.38487000      -0.51218047       1.09004961      -1.01573897
Cr       3.44119000       1.60589000       7.38338000      -1.09008939      -0.98716631       1.12871173
Cr       2.11488000       1.47137000       1.50204000       3.73430507      -0.68160780      -0.68726391
Cr       4.93429000       1.70281000       0.09747000      -0.72142572      -0.83870401      -1.49130493
Cr       5.74260000       0.00308000       8.72387000      -0.47215471       0.52018767       0.09768901
Cr       7.73562000       1.55236000       4.51548000       1.38195227      -1.54818089      -1.33608191
Cr       3.13303000       2.86199000       4.55160000      -1.02127354       1.10972865      -1.34704469
O       -2.80324000       1.55256000       8.28889000       1.07973012      -0.40755820      -0.05908365
O        8.45709000       1.49868000       0.35815000      -0.16765888      -0.17943655       0.90567278
O        2.20619000       0.23949000       8.17721000      -0.05221746      -1.04156455       0.88153389
O        3.61989000       0.19212000       0.58806000      -0.71060494      -0.12518004       0.11359707
O       -0.30670000       1.60718000       7.20524000       1.73367437      -0.50022404      -0.24492688
O        5.99405000       1.42740000       1.69649000       0.64164165      -0.00295278       0.81757647
O        4.62725000       0.06498000       7.00201000       1.72101011       0.68111713      -0.40022792
O        0.95934000       2.89168000       1.62813000      -1.98953898       0.89594943       0.12289153
O       -2.11325000       0.00722000       5.82558000      -1.40858337       0.83069341      -0.18010418
O        8.18747000       2.88862000       3.08679000      -0.14648902       0.63543303       0.67310545
O        2.66875000       1.36380000       5.67449000      -1.18278652       0.86949166       1.06980345
O        3.32775000       1.60333000       3.14848000      -1.03846601      -1.49733220      -1.03531699
Zn       5.66129000       2.93940000       5.28707000       0.38523018      -0.18612764       1.26223999
Zn       0.38422000       2.72812000       3.41892000      -1.18761513       0.83716880       0.47885099
Zn       0.49874000       1.53313000       5.35083000       0.77553920      -0.64337053       1.03909282
Zn       5.18643000       1.31298000       3.46853000       0.47695044       0.51812152      -0.76906452
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.31491375 magmom=26.8611803 free_energy=-159.32590981 stress="-0.03824969514871603 -0.002564840028653101 0.008708896696440923 -0.002564840028653101 -0.05899205165832863 0.01033237126611803 0.008708896696440923 0.01033237126611803 -0.0548217773931457" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.52406000       0.01060000       7.61327000       0.72609140      -0.06906438      -0.91732036
Cr       7.31314000       0.02517000       1.32315000      -1.32310951      -0.55379457       0.27082593
Cr       3.43447000       1.62940000       7.36976000       0.74613446      -0.41671428       1.19349737
Cr       2.14753000       1.47041000       1.48490000       0.48550877       0.03734293      -1.13444697
Cr       4.87726000       1.69874000       0.03982000      -0.28595209      -0.85219200      -1.61599714
Cr       5.68990000       2.92785000       8.83194000       0.95302084      -0.11626778      -1.04619056
Cr       7.78597000       1.47275000       4.47030000       0.73536297      -1.95162201      -0.35621866
Cr       3.10742000       2.94692000       4.49536000      -0.56564417       0.93189896      -1.25003331
O       -2.72069000       1.41300000       8.38457000      -0.10119976       0.77603681       0.03689259
O        8.45506000       1.40617000       0.47001000      -0.55824185       1.27973129      -0.15174950
O        2.18418000       0.17299000       8.18878000       0.78465866      -0.26224896       0.26935073
O        3.55526000       0.20863000       0.51438000      -0.62310455      -0.64445262       0.68852136
O       -0.31277000       1.49499000       7.07720000       0.72045649       0.26250481       0.99868212
O        5.97992000       1.50334000       1.61715000       0.44327870       0.32637848       0.79327729
O        4.83114000       0.16789000       6.96583000      -1.32370652      -0.40025590       1.49050716
O        0.77610000       2.91620000       1.69675000       0.77525945      -0.15826630       1.03323940
O       -2.16196000       2.91708000       5.76785000      -0.73857441       0.44570206       0.67339985
O        7.97401000       2.80267000       3.16376000       0.75705501       1.82207377      -1.17436755
O        2.64375000       1.49833000       5.68199000      -0.54068605      -0.20486815       0.41046071
O        3.21518000       1.56063000       3.09600000       0.13999784      -0.66746468       0.31341313
Zn       5.76819000       0.05890000       5.34213000      -0.43183309      -0.33411978      -0.54864392
Zn       0.36864000       2.74227000       3.58637000      -1.21111086       1.04834401      -1.55746767
Zn       0.60171000       1.46847000       5.36576000       0.37181174      -0.83133500       1.38890757
Zn       5.19229000       1.30866000       3.37652000       0.06452652       0.53265329       0.19146043
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.03384872 magmom=26.870347 free_energy=-159.04430764 stress="-0.06010666603156066 0.0011033467578108354 -0.01319591287597448 0.0011033467578108354 -0.06707468907288153 0.009471433088583489 -0.01319591287597448 0.009471433088583489 -0.07853002791114003" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.53664000       2.91341000       7.53805000       0.63248637       0.30064731       1.05656562
Cr       7.22785000       0.12124000       1.27857000      -0.03661474      -0.31029666       0.14601213
Cr       3.46840000       1.62217000       7.42065000       0.42833293      -0.37298708       1.47114184
Cr       2.20193000       1.45438000       1.42112000      -1.00966677       0.31133066      -0.51945900
Cr       0.75512000       1.63654000       8.75967000       1.90684826      -0.59821946       2.33714907
Cr       9.74384000       2.89966000       0.04560000       1.57493551       0.78210517       0.88960258
Cr      -1.97712000       1.32229000       4.38573000       0.26839944       3.25819223       0.76347332
Cr       3.02043000       0.10423000       4.36547000      -0.26951819      -1.94923737       1.89026647
O       -2.68368000       1.39840000       8.49335000      -0.75725673       0.41194692      -1.64714766
O        8.41552000       1.52124000       0.53292000      -0.33725166       0.37804826      -0.21096471
O        2.26929000       0.03363000       8.27860000       0.22576403       0.86572060      -0.77442791
O        3.41707000       0.11461000       0.53352000      -0.20854881      -0.76318864       0.60303063
O       -0.20439000       1.42911000       7.19198000      -1.32291327       0.03887570      -2.22309244
O        6.03024000       1.63279000       1.60085000      -1.60008423      -0.61284961       0.40683795
O        4.80606000       0.17159000       7.23163000      -0.31812040      -0.67433961      -2.43815889
O        0.77971000       0.00608000       1.80599000       1.47001721      -0.28862190       0.44496231
O       -2.24555000       2.92039000       5.76521000       0.90738462      -1.02092732       0.29307603
O        7.86425000       0.00451000       3.12331000       0.94102874      -2.00393800      -1.22533896
O        2.63799000       1.64442000       5.72089000       0.34197365      -0.57277717      -0.28905796
O        3.05028000       1.42265000       3.10194000       1.26251891       2.34893386      -0.93926397
Zn       5.82567000       0.12036000       5.36835000      -2.76135935      -0.29130204      -0.10991702
Zn       0.29622000       2.81243000       3.69357000      -0.80851433       0.26526127      -1.63165427
Zn       0.71751000       1.35922000       5.44260000      -0.24020919       0.05446491       0.86035982
Zn       5.21060000       1.33327000       3.31021000      -0.28963200       0.44315799       0.84600500
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.76741264 magmom=27.1834073 free_energy=-159.78149487 stress="-0.06405288359454259 -0.005271739844626248 0.0015318934617673335 -0.005271739844626248 -0.06675064438688381 -4.8186497666812046e-05 0.0015318934617673335 -4.8186497666812046e-05 -0.04993469648811393" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.51616000       2.87500000       7.51183000      -0.20685230       0.36995540       1.13578779
Cr       7.12901000       0.19302000       1.25788000       0.07997193      -0.61852723      -0.13504199
Cr       3.53185000       1.58986000       7.53035000      -0.71040248      -0.73545744      -0.54077340
Cr       2.19687000       1.45106000       1.33866000       0.89057275      -0.05676374       0.61655539
Cr       0.78126000       1.53644000       8.73332000       0.02979280      -0.28396555       0.79567830
Cr      -0.03821000       2.92526000       0.14603000      -0.31539483       1.14547931      -0.56340623
Cr      -1.86814000       1.30946000       4.32426000      -1.03557367       1.15617598       0.77335108
Cr       2.90015000       0.13642000       4.31213000       0.48389922       0.33951607       0.97534831
O       -2.80039000       1.46419000       8.35864000       0.80668182      -0.89980143      -0.39080196
O        8.34791000       1.69091000       0.53781000      -0.22654005      -1.07483993       0.65712907
O        2.30319000       0.04821000       8.27163000      -0.13558736       1.20544324      -0.80528096
O        3.33970000       2.84312000       0.58951000       0.22025362       0.80808884      -0.94560155
O       -0.27689000       1.40210000       7.11354000       0.05851443      -0.29943766      -0.33234590
O        5.83514000       1.67024000       1.55994000       0.55142897      -0.11699832       0.68932630
O        4.73574000       0.05232000       7.20338000       1.64647820       0.84786681      -0.91042632
O        1.04618000       2.94321000       1.88130000      -1.41271727      -0.29250329       0.12951534
O       -2.12397000       2.78477000       5.73995000      -1.22646402       0.30508593      -1.51270596
O        7.92766000       2.89051000       2.97653000       1.01415178      -0.51671729       0.89836134
O        2.79464000       1.66377000       5.70818000      -0.62735894      -0.73382564       0.06098203
O        3.09718000       1.63440000       3.05187000       0.86014965      -0.69968824      -0.36650715
Zn       5.74764000       0.16483000       5.37627000      -0.51823196      -0.44410336       0.43300561
Zn       0.18580000       2.90033000       3.72273000       0.42454848      -0.49647322      -1.58075623
Zn       0.82255000       1.24715000       5.54932000       0.09734259       0.71427905      -0.06598606
Zn       5.21047000       1.38149000       3.30935000      -0.74866335       0.37721172       0.98459315
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.6002728 magmom=27.350752 free_energy=-158.60987606 stress="-0.06544406642736102 -0.0012353662538226947 0.010904034919244281 -0.0012353662538226947 -0.0695808826959011 -0.007551130732365259 0.010904034919244281 -0.007551130732365259 -0.044615154260775496" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.51735000       2.85199000       7.51673000      -1.37260825      -0.37992518      -1.77404495
Cr       7.05054000       0.21656000       1.26466000       1.14711722      -1.26326861       0.55108384
Cr       3.58106000       1.53392000       7.57964000       0.60147043       0.97683586      -1.95045321
Cr       2.23437000       1.44356000       1.31827000       1.10813368      -0.57690806       0.03836641
Cr       0.81252000       1.43081000       8.76328000      -2.32142077       0.78327248      -1.51767804
Cr       0.03050000       0.04469000       0.20924000      -1.88657955      -0.23726357      -1.57980791
Cr      -1.83381000       1.35819000       4.29992000      -1.56861793      -1.60787609      -0.14051856
Cr       2.81529000       0.15319000       4.33350000       1.25902693      -0.26256774      -0.71312150
O       -2.83874000       1.41330000       8.19683000       1.74559187      -0.41032666       0.65324603
O        8.30254000       1.68298000       0.60039000      -0.14290280      -0.19324786      -0.16838111
O        2.22815000       0.24602000       8.15778000       1.28073229      -1.35210600       0.13060090
O        3.39071000       2.75000000       0.43247000      -0.36179203       1.02610210       0.40497573
O       -0.33936000       1.33825000       7.05192000       1.11028642       0.16773507       0.25961524
O        5.72504000       1.66668000       1.54473000       1.79015680       0.38393574       1.98097354
O        4.87491000       0.04855000       7.10755000      -0.66847028       0.29729033       1.37940062
O        1.08780000       2.88439000       1.84166000      -0.74418353       0.45264319       0.90402938
O       -2.13315000       2.75299000       5.51118000      -0.96862173       1.52204515       2.27326099
O        8.11784000       2.74884000       2.96612000      -0.33776924       1.55275166      -0.70241891
O        2.92784000       1.55516000       5.68005000      -0.89376910       0.56409720       0.61269551
O        3.22009000       1.77582000       2.95439000      -0.16073650      -1.50516905       0.70120439
Zn       5.63151000       0.18620000       5.37808000       0.66608525      -0.38051874      -0.15903057
Zn       0.09929000       0.00179000       3.68787000       1.75074841      -0.64761524      -0.97051097
Zn       0.92899000       1.16953000       5.63549000      -0.59074233       0.73468637      -0.36517732
Zn       5.17914000       1.44897000       3.38400000      -0.44113528       0.35539762       0.15169045
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.66648677 magmom=27.0584603 free_energy=-158.68197453 stress="-0.07265183256879541 -3.6994198536241685e-05 -0.0021641090095726855 -3.6994198536241685e-05 -0.06685379523670554 0.0021387993280596995 -0.0021641090095726855 0.0021387993280596995 -0.05515893392319809" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.59165000       2.80350000       7.39632000       1.15487694      -0.02983996      -0.24221507
Cr       7.04857000       0.15636000       1.33256000       2.37505457       0.08508636      -1.45790832
Cr       3.67439000       1.52711000       7.50415000      -1.42077727       1.65412117       0.93727612
Cr       2.34399000       1.41062000       1.33604000      -1.30584171       0.20197084      -1.01748966
Cr       0.73221000       1.36035000       8.73861000       1.90952974       1.36887913       1.23639888
Cr      -0.00470000       0.12252000       0.16925000      -0.72887184      -0.77118026       0.14129573
Cr      -1.92382000       1.36347000       4.26813000      -1.04537667       1.70313192       0.30463893
Cr       2.82342000       0.15055000       4.33965000       1.21911659      -1.80270927      -0.93277286
O       -2.62930000       1.27908000       8.23017000      -0.12667363       0.77724543       0.58424677
O        8.32641000       1.60104000       0.58384000      -0.32257833       0.54000823      -0.06077962
O        2.26556000       0.26006000       8.09204000       0.33658529      -1.28756753       0.63125599
O        3.48412000       2.86019000       0.28094000      -0.86519389      -0.73962908       2.19168778
O       -0.21461000       1.28844000       7.13391000      -0.95757731       0.22907646      -2.20252923
O        5.88366000       1.68074000       1.67552000      -1.56244729      -0.89609204       0.29856012
O        4.92520000       0.12947000       7.34155000      -0.06690244      -0.82737759      -2.85142450
O        0.95668000       2.89645000       1.79042000       1.86764981      -0.21265909       1.08645389
O       -2.27903000       0.00048000       5.57578000      -0.44082692      -1.21891153       0.48411678
O        8.15941000       2.88357000       2.92389000      -0.69162116      -0.01884092       0.51585629
O        2.95911000       1.53166000       5.67911000      -0.43992779       0.93244486       0.43926631
O        3.19188000       1.58576000       3.02016000      -0.05621346       0.22966478       0.35274657
Zn       5.52061000       0.18467000       5.35814000       0.72912571      -0.49069845       0.95936439
Zn       0.10866000       0.03708000       3.60989000       1.77489733      -0.37545967      -0.19889556
Zn       1.02315000       1.11981000       5.69351000      -1.38988604       0.53345439      -0.50342858
Zn       5.12886000       1.55185000       3.51430000       0.05387977       0.41588181      -0.69572116
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.99670768 magmom=27.303958 free_energy=-158.00688853 stress="-0.07098833143202984 0.01166321409100916 -0.004971151292934907 0.01166321409100916 -0.07565439765902744 0.008674045663617763 -0.004971151292934907 0.008674045663617763 -0.08032431489091418" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.61234000       2.74377000       7.24097000       1.82380936       0.30555461       3.61739754
Cr       7.15560000       0.06829000       1.35515000      -1.24239218       0.04699914      -2.56345164
Cr       3.70866000       1.60540000       7.44125000      -2.35668750      -0.33945803       2.05535618
Cr       2.40985000       1.38082000       1.32925000      -1.22738815       0.42156883      -0.24313312
Cr       0.71015000       1.35246000       8.75819000       2.51237621       0.74825239       0.46638438
Cr       9.79307000       0.17017000       0.12916000       2.20336835      -1.07137506       0.76251712
Cr       7.75204000       1.45339000       4.25192000      -0.38477408       2.68249746       2.07779081
Cr       2.92516000       0.03809000       4.33219000      -0.16315115      -0.79664719       0.93203260
O       -2.45583000       1.23840000       8.39599000      -1.46360323       0.58185576      -1.84825767
O        8.38080000       1.58867000       0.50962000      -0.49811261       0.66361801       0.96740958
O        2.35630000       0.04678000       8.16461000      -0.15330293       0.29339500       0.15725907
O        3.52011000       2.87785000       0.49119000      -0.07751610      -0.95395929       0.28212111
O       -0.21808000       1.28323000       7.00449000      -1.01049837      -0.07098717       0.06280830
O        5.88103000       1.55271000       1.76403000      -0.29145017      -0.02650003      -0.17851020
O        4.92691000       0.10735000       7.23697000       0.17701556       0.25218234      -1.49794989
O        1.10069000       2.91497000       1.75463000      -0.35258954      -0.39691820       0.60592018
O       -2.50619000       0.09592000       5.68203000       0.15588782      -0.62428826      -1.80521018
O        7.97965000       0.11762000       3.01076000       1.67937496      -2.09142086       0.20600764
O        2.94442000       1.64127000       5.69408000      -0.63512935      -1.31865506       0.19954295
O        3.03537000       1.40969000       3.13505000       1.05188352       2.05103621      -1.44653045
Zn       5.42106000       0.15850000       5.36389000       0.70622426       0.17722944       1.01505660
Zn       0.22165000       0.05840000       3.52789000       0.24425837      -0.11913759       0.01845910
Zn       1.07088000       1.08581000       5.70741000      -0.65358995       0.23672751      -1.21376131
Zn       5.08011000       1.69558000       3.64647000      -0.04401308      -0.65156997      -2.62925870
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.68201964 magmom=27.4176724 free_energy=-157.69276024 stress="-0.08642164162329538 0.007378124800059497 0.01487675886700843 0.007378124800059497 -0.09053910998125084 -0.0072052403836949065 0.01487675886700843 -0.0072052403836949065 -0.0709021391994088" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.54874000       2.71751000       7.24896000      -1.74355348       1.11731597       1.45691756
Cr       7.19345000       2.95507000       1.28833000      -0.91561315       0.21730614       1.44126650
Cr       3.61888000       1.66737000       7.47348000       0.35922568      -1.81753260       1.54798029
Cr       2.40017000       1.37316000       1.30765000      -0.22228535       0.00570727      -0.67129701
Cr       0.81538000       1.37919000       8.81974000       0.23797924      -0.38336265      -0.21781517
Cr      -0.01623000       0.16411000       0.13806000       0.77427078      -1.10481010      -1.03146684
Cr       7.55906000       1.64392000       4.31890000       0.86829206      -2.94212322      -0.00246625
Cr       3.01077000       2.87453000       4.36639000      -1.27010346       2.80701946       0.08038267
O       -2.60277000       1.29950000       8.31142000       0.61825107       0.17814810      -0.61719914
O        8.45797000       1.64887000       0.53793000      -0.55905817      -0.40851139       0.21405514
O        2.34323000       2.87056000       8.30451000      -0.62969920       1.51177799      -0.76749048
O        3.62770000       2.76846000       0.69390000      -0.50616138       0.71492583      -1.00441822
O       -0.37150000       1.26617000       6.95607000       2.29149465      -0.43647275      -0.01402154
O        5.83439000       1.40981000       1.70081000       0.98291347       0.79533325       0.60678709
O        4.87775000       0.10671000       7.11247000      -0.62886413       0.78263171       1.85964181
O        1.17424000       2.87804000       1.70688000      -1.13994181      -0.26983755       0.87421164
O        7.30687000       0.06013000       5.55076000       0.74084099       1.01794324       2.31970551
O        7.96068000       0.04763000       3.14015000       1.27044922       1.50960360      -2.20798707
O        2.89231000       1.52679000       5.73807000      -0.29193709      -0.93661798      -0.00187145
O        3.03605000       1.50262000       3.09688000       0.91590199      -1.49593963       0.04492654
Zn       5.36424000       0.14608000       5.37570000       1.26264098       0.83257246       0.07242368
Zn       0.33795000       0.06812000       3.47996000      -0.67415489      -0.22664923       0.28636524
Zn       1.06709000       1.06437000       5.64361000      -2.15594637       0.24606555      -0.62492152
Zn       5.04722000       1.79699000       3.64667000       0.41505834      -1.71449345      -3.64370899
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.96863933 magmom=27.1249471 free_energy=-157.98566383 stress="-0.07519226042622329 0.009288493707122755 -0.0024831466945345157 0.009288493707122755 -0.06974451364432244 -0.012104643750397685 -0.0024831466945345157 -0.012104643750397685 -0.061662612147386046" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.54390000       2.74788000       7.32893000       1.39293318       0.43393885       1.16595739
Cr       7.17741000       2.89988000       1.31264000       1.61328677       0.70251947       0.54808835
Cr       3.53219000       1.63649000       7.57874000      -0.29609221      -0.03906222       0.84517690
Cr       2.37474000       1.37582000       1.27225000       0.42403295      -0.22680545       0.23338615
Cr       4.98613000       1.38890000       0.02739000      -2.43958313      -0.12554910      -1.78330350
Cr       0.07694000       0.09675000       0.09151000      -1.64112854      -0.76443536      -0.57729197
Cr       7.44309000       1.71213000       4.37247000       2.36268513      -1.35114485      -1.06574566
Cr       3.00796000       2.88535000       4.40646000      -0.99888682      -0.94242700      -0.13814275
O       -2.72575000       1.39488000       8.16079000       1.11624456      -0.08807223       0.90160633
O        8.51912000       1.62061000       0.58069000      -1.04501295      -0.26771969       0.34997666
O        2.16577000       2.94680000       8.34178000       1.20197114      -0.12592313      -0.82035241
O        3.72267000       2.78523000       0.63945000      -1.47202963       0.61019254      -0.39117644
O       -0.21865000       1.21375000       7.04900000       0.54922225       0.62809889       0.49496449
O        5.95167000       1.41121000       1.63582000      -0.05027504       0.63068516       2.33860624
O        4.73055000       0.22365000       7.41474000       1.01513470      -1.11900906      -3.29713898
O        1.06467000       2.81974000       1.68232000       1.24103958       0.09266229       0.93580890
O       -2.37606000       0.15403000       5.71112000      -1.38002895       0.48525480      -0.89857844
O        8.04304000       0.10581000       3.00566000       0.12421394       0.36225566       1.31769706
O        2.88080000       1.28490000       5.78357000      -0.26922250       1.42667106       0.07009730
O        3.17598000       1.40348000       3.08419000      -0.27422153       0.06208780      -0.46276637
Zn       5.36479000       0.17704000       5.37598000       0.90778516       0.42660764       1.70824786
Zn       0.40601000       0.06209000       3.47617000      -1.39932131      -0.42523883       0.12736827
Zn       0.95825000       1.05897000       5.53005000      -1.35264055       0.61467535      -0.10088287
Zn       5.05135000       1.80781000       3.47913000       0.66989380      -1.00026259      -1.50160250
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.93999416 magmom=27.0569311 free_energy=-158.95013028 stress="-0.06085891100527536 0.005144946563933784 0.01613623451020713 0.005144946563933784 -0.057188899557309034 -0.006522187837681872 0.01613623451020713 -0.006522187837681872 -0.053347737796424606" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.46715000       2.81478000       7.45021000       1.30676301       1.12154927      -0.58565063
Cr       7.24563000       2.89993000       1.40556000       1.44635608       1.91023907      -0.29456973
Cr       3.45321000       1.57969000       7.70458000       1.08425032      -0.71904102      -2.23115784
Cr       2.37531000       1.36704000       1.26293000       0.08427588       0.06314306       0.33962367
Cr       4.97126000       1.39850000       0.01702000      -0.49240059       0.61540350       0.74972236
Cr       0.07751000       2.94889000       0.00774000      -0.98521141       0.19433071       0.18862253
Cr       7.48393000       1.70069000       4.36669000       1.78043603       0.55796225       0.18900465
Cr       2.94503000       2.86945000       4.45006000       0.25136666      -1.43313358      -0.28902739
O       -2.68309000       1.47228000       8.23432000       0.63753697      -1.03073200       0.49513462
O        8.45850000       1.53886000       0.63656000      -0.30207058      -0.13334294      -0.02450101
O        2.16204000       0.01814000       8.27689000       1.22798597      -0.16862870       0.78586950
O        3.58400000       2.89275000       0.48135000      -0.43255003      -0.80589622       0.59037821
O       -0.00437000       1.27486000       7.24753000      -1.40092416       0.28102119      -2.48284512
O        6.05936000       1.49134000       1.77210000      -0.52682059      -0.94233292      -1.67888613
O        4.75170000       0.15790000       7.26456000      -0.32280371      -0.59769636      -0.22934320
O        1.14694000       2.82123000       1.67484000      -0.29905715       0.37616238       0.70610096
O       -2.37558000       0.29340000       5.74281000      -0.45603295      -1.21268840       0.08515974
O        8.06025000       0.20506000       3.09434000       0.55843307      -0.40176236       0.54506713
O        2.85661000       1.31455000       5.80281000      -0.83335625       1.12958702       0.10193181
O        3.21922000       1.28996000       3.02927000      -0.41193881       0.79419192       0.09050753
Zn       5.40317000       0.23004000       5.43603000       0.48917556      -0.05345512      -0.23005223
Zn       0.40085000       0.02849000       3.49349000      -1.32825811      -0.80462125      -1.03761527
Zn       0.78050000       1.09013000       5.40896000      -0.07828483       1.24205346       1.57802507
Zn       5.09805000       1.76674000       3.26349000      -0.99687038       0.01768702       2.63850077
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.10496606 magmom=27.3472113 free_energy=-159.11760994 stress="-0.06892546982420679 -0.007427501272648704 0.014421425609408069 -0.007427501272648704 -0.07960275385014531 0.004797100881525983 0.014421425609408069 0.004797100881525983 -0.07381718773985496" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.33272000       2.93149000       7.52151000      -2.26840931      -0.11346991      -1.89180164
Cr       7.38576000       0.03011000       1.49314000      -0.92523880      -0.76888807      -1.58759213
Cr       3.43562000       1.48647000       7.69226000       0.81654256      -0.38097340      -2.21269651
Cr       2.38095000       1.36320000       1.29103000      -1.25074526       0.73184050       0.49193859
Cr       4.92070000       1.43407000       0.01581000       0.96423558       0.01500262      -0.46437019
Cr       5.83287000       2.85565000       8.79059000       0.76448954       0.42646188       1.28013698
Cr       7.64031000       1.70859000       4.39122000       0.24698418      -0.63005734       1.75125015
Cr       2.89948000       2.80482000       4.47817000       0.27914593       1.96328523      -1.12563868
O       -2.59026000       1.41297000       8.40556000       0.41250767      -0.20805317      -1.87659509
O        8.42959000       1.45698000       0.64014000       1.00762987       0.37941662       0.06954566
O        2.33148000       0.00525000       8.36493000      -0.13062280       0.01606599       0.24624013
O        3.43023000       2.88002000       0.42982000       1.53945108      -0.41310403       1.50986709
O       -0.05583000       1.41313000       7.13513000      -0.68842234       0.21312834      -0.47286780
O        6.08344000       1.44458000       1.58849000      -0.61943332       0.75652860       1.93837186
O        4.74236000       2.90757000       7.18088000      -0.58738311       0.45868958       0.06890188
O        1.16163000       2.88228000       1.69562000      -1.21074438      -0.48021425       0.57228540
O       -2.43342000       0.20250000       5.69776000       0.47320624      -0.03772690       1.62091875
O        8.07694000       0.20421000       3.27422000       1.06316592       0.01071248      -2.27033592
O        2.71579000       1.50996000       5.79099000      -0.55438343      -2.16554848       1.22698579
O        3.14144000       1.32274000       3.04987000       0.78422531       0.19604745       0.78059528
Zn       5.46128000       0.27923000       5.45607000       0.13387471      -0.21103625      -0.93980556
Zn       0.33621000       2.91451000       3.47498000      -0.52839858      -0.49265558      -0.79770717
Zn       0.61003000       1.18247000       5.35614000       0.73220707       0.97211928       0.54738542
Zn       5.10954000       1.72467000       3.19369000      -0.45388431      -0.23757119       1.53498770
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.56405103 magmom=26.9048443 free_energy=-159.57662091 stress="-0.058179913500083454 -0.0021790510138993036 0.012806165152850045 -0.0021790510138993036 -0.06433566592585246 -0.0050439101813661924 0.012806165152850045 -0.0050439101813661924 -0.05281230149129886" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.33053000       0.07361000       7.47993000      -1.78075951      -0.92045335       0.92269382
Cr       7.45594000       0.08564000       1.49371000      -2.27735351      -0.98666544      -2.72055190
Cr       3.45769000       1.37512000       7.55016000      -0.50082560      -0.04024109       1.01570234
Cr       2.32729000       1.39099000       1.36034000      -0.19593824      -0.12212223      -0.05288261
Cr       0.88538000       1.46584000       8.84685000       0.81260173      -0.39781674      -0.51511853
Cr       5.82790000       2.79884000       8.79658000       1.26385408       0.78389043       0.64703492
Cr      -2.05753000       1.68383000       4.49479000      -0.27424715      -1.23408851       0.18850042
Cr       2.87742000       2.83342000       4.47710000      -0.36259789       1.01634132       1.24333267
O       -2.55069000       1.33265000       8.32386000      -0.45794953       0.88909695       0.28285221
O        8.62512000       1.43515000       0.58360000      -0.79546512      -0.13379580       0.30554543
O        2.36626000       2.94481000       8.48941000       0.08831243      -0.01024446      -1.24102224
O        3.59966000       2.82191000       0.57204000      -0.82653078       0.80962982       0.09604333
O       -0.21577000       1.56399000       7.05644000       1.45750151      -0.62240938       0.50409272
O        6.01744000       1.48878000       1.59460000       0.76626475       0.37727909       2.04668814
O        4.67641000       2.81141000       7.24988000       0.89109438       1.01390618      -2.38708762
O        0.99786000       2.87129000       1.69068000       0.82479816      -0.27173839      -0.11896695
O       -2.34629000       0.08408000       5.85972000      -0.41332186       0.95022878      -0.60857489
O        8.18176000       0.17131000       3.18519000       0.07133271       0.18905068       0.99774214
O        2.53248000       1.39950000       5.85588000      -0.04374302      -0.40370242      -0.49528321
O        3.11314000       1.40686000       3.19088000       0.16559344      -0.48506557      -1.25441804
Zn       5.51465000       0.31110000       5.39863000       0.03272538      -0.51996510      -0.17303019
Zn       0.25515000       2.81888000       3.43658000       0.12006541       0.11133844       0.20577669
Zn       0.49481000       1.31413000       5.32242000       1.32274180       0.18456931      -0.15271192
Zn       5.10036000       1.68057000       3.24927000       0.11184642      -0.17702252       1.26364329
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.26014632 magmom=26.8615674 free_energy=-159.27104726 stress="-0.0539056799723338 0.009093179491487934 0.012794451525428227 0.009093179491487934 -0.062332753470172225 -0.003955790346532062 0.012794451525428227 -0.003955790346532062 -0.0479040570518853" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.42265000       0.12304000       7.47567000       1.11699263      -1.05965567       2.21561205
Cr       7.39990000       0.08174000       1.37810000      -0.81131716      -0.49025620       0.86759741
Cr       3.46557000       1.28002000       7.43873000       0.63247237       1.36456089       0.79048495
Cr       2.26781000       1.41133000       1.42898000       2.03307099      -0.66447387      -1.02777211
Cr       0.95775000       1.48319000       8.82680000      -0.35170279      -0.14223331       1.88618495
Cr      -3.98518000       2.79624000       8.83601000      -0.86719160       0.98310741      -2.02465461
Cr      -1.92164000       1.59692000       4.60317000      -1.23562695       0.09955024      -1.78585940
Cr       2.83908000       2.91552000       4.51755000      -0.04873340      -1.71753505      -0.55507015
O       -2.64135000       1.40346000       8.30100000       0.24832532       0.34810203       0.27775118
O        8.70962000       1.37672000       0.52626000      -1.51669622      -0.04037842      -0.08915720
O        2.32943000       2.90429000       8.40368000       0.77772961       0.18105457      -0.53268127
O        3.72338000       2.91068000       0.68472000      -1.44110353       0.34668484      -0.54383383
O       -0.14714000       1.58998000       7.20390000      -0.08007671      -0.31305868      -1.26972558
O        6.07845000       1.59004000       1.80725000       0.53645312      -0.31911221      -1.38780540
O        4.75772000       2.86782000       7.03828000       0.12388849      -0.68605829       0.42541131
O        0.99667000       2.82112000       1.61552000       0.11572307       0.59973053       1.94978856
O       -2.27965000       0.11408000       5.83593000      -0.79064543       0.06823812      -0.36158533
O        8.18165000       0.14703000       3.21308000      -0.66213700      -0.30988539      -0.42625214
O        2.42181000       1.22392000       5.83432000      -0.05511453       1.90465881       0.46434180
O        3.05910000       1.42830000       3.20180000       0.30114110       0.13329984      -0.33236808
Zn       5.55796000       0.31366000       5.31585000       0.16961780      -0.58503620      -0.04117113
Zn       0.19662000       2.73347000       3.41661000       0.43506226       0.75302165      -0.69405616
Zn       0.44981000       1.44657000       5.27582000       1.66092693      -0.54782002       1.54679458
Zn       5.09613000       1.63511000       3.39088000      -0.29105836       0.09349436       0.64802561
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.89790999 magmom=26.8570249 free_energy=-158.91186347 stress="-0.05480271177977734 -0.0036900153161940337 0.013007562380728007 -0.0036900153161940337 -0.0833419268053771 0.015349388900532383 0.013007562380728007 0.015349388900532383 -0.044282962320704465" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.45864000       0.11565000       7.57993000       1.66179046      -0.76100659      -0.00689107
Cr       7.29401000       0.05470000       1.29629000       1.95998264      -0.14548163       0.58389564
Cr       3.51711000       1.25675000       7.36095000       0.56023746       1.47072719       1.16877033
Cr       2.30869000       1.39749000       1.44841000       0.80517669       0.77527472      -1.06774930
Cr       5.06816000       1.49990000       0.05141000      -0.72941980       0.19910867       0.09521050
Cr      -3.98558000       2.86364000       8.78643000      -1.83215129       0.55507773       0.16291981
Cr      -1.86211000       1.51531000       4.60124000      -1.33832925       1.27841838      -2.62511706
Cr       2.77787000       2.92909000       4.52461000      -0.03980037      -0.68464090      -0.57110755
O       -2.68515000       1.51751000       8.37834000       1.55822426      -0.61040058      -0.52209058
O        8.52757000       1.30636000       0.41963000       0.25277854       0.83373527      -0.21712220
O        2.35476000       2.89624000       8.25415000       0.35326537      -0.45036682       0.38446824
O        3.62974000       0.11919000       0.66522000      -0.79065326      -0.74896862      -0.16808172
O       -0.05532000       1.53125000       7.26789000      -1.46344700       0.50027887      -1.32112363
O        6.23237000       1.57357000       1.72599000      -2.92834880      -1.10614767       0.97156392
O        4.83800000       2.81185000       6.96042000      -0.29148964      -0.37330049       0.44917506
O        1.07182000       2.88321000       1.73282000      -0.67862239       0.21551964      -0.27747153
O       -2.28803000       0.11448000       5.74254000      -0.09375588      -1.20483636       2.59592604
O        7.99930000       0.05932000       3.21020000       0.85043624      -0.26474689      -0.81468181
O        2.42091000       1.37033000       5.80332000       0.29123277       0.72362400      -0.16238181
O        3.01376000       1.44285000       3.19415000       1.06983397       0.07166866       0.40084473
Zn       5.61099000       0.27867000       5.22245000       0.60920854      -1.23213373       1.78547428
Zn       0.16336000       2.68810000       3.37847000      -0.68979891       1.08099150      -0.29198075
Zn       0.47934000       1.55542000       5.29592000       1.17727231      -0.79439127       2.01088864
Zn       5.07710000       1.59950000       3.57871000      -0.27362268       0.67199690      -2.56333815
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.25978252 magmom=26.8584119 free_energy=-158.27495418 stress="-0.06659178889823432 -0.002658300124160693 -0.018166473260274405 -0.002658300124160693 -0.07756472781880204 0.02056092764825844 -0.018166473260274405 0.02056092764825844 -0.07380690459142668" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.39475000       0.05454000       7.69217000       0.05614171      -0.10962161      -1.72546836
Cr       7.25827000       2.95950000       1.25579000      -0.38707665      -1.06090653      -0.26440817
Cr       3.61303000       1.31701000       7.31716000      -1.89306226      -0.16972909       1.18478459
Cr       2.39731000       1.42949000       1.43196000      -1.77120057       2.35651315      -0.04753642
Cr       5.05553000       1.52806000       0.13047000      -2.07035307      -0.19590919      -3.47099894
Cr       5.78018000       0.01450000       8.72204000       1.83441020      -0.57862545       1.65779167
Cr      -1.90649000       1.46880000       4.45084000      -1.02000647      -0.98865821       1.61759087
Cr       2.69602000       2.92139000       4.46971000       0.56330012       2.93748209      -1.16566285
O       -2.53692000       1.53469000       8.42882000      -0.82901955       0.23416542       0.11980420
O        8.40059000       1.38446000       0.26617000       0.64224800      -0.08679855       2.30360297
O        2.39419000       2.83839000       8.21556000       0.02410077      -0.00510352       0.23609775
O        3.48094000       0.16682000       0.56937000       1.77268869      -1.49790335       1.51026400
O       -0.18816000       1.53505000       7.23266000       1.01414998       0.13376921      -0.22902223
O        5.95784000       1.38343000       1.71224000       1.27583706       0.60519632       2.48639073
O        4.86764000       2.70130000       7.07627000       0.37948721       1.51440904      -2.40535412
O        1.06545000       0.06081000       1.73248000      -0.45577071      -0.63142778      -0.16194014
O       -2.20806000       2.88845000       5.96986000      -0.71533062       0.55186351      -2.65633067
O        7.90211000       2.88023000       3.09949000       1.12363928       0.75874758      -0.10621389
O        2.57261000       1.65086000       5.74931000      -0.68762527      -3.02302820       1.16081097
O        3.10412000       1.45901000       3.25031000       0.29480919      -0.10579643      -1.29670855
Zn       5.71008000       0.16532000       5.20045000       1.18747738      -0.89300957       3.07903212
Zn       0.09836000       2.69806000       3.33239000       0.11269504       0.67152356       0.33311211
Zn       0.56873000       1.64048000       5.41601000      -0.20139588      -0.46820511       0.64071749
Zn       5.03420000       1.59480000       3.68186000      -0.25014360       0.05105274      -2.80035515
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.04770344 magmom=27.0657674 free_energy=-159.05905346 stress="-0.06548470637875882 -0.002160802195622701 -0.005821933729966959 -0.002160802195622701 -0.05707434832268401 -0.0006625692986769116 -0.005821933729966959 -0.0006625692986769116 -0.0532701492906468" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.33205000       2.94673000       7.68898000      -1.83760111       1.09064846      -1.02948444
Cr       7.21825000       2.84465000       1.22997000      -1.18498470       0.40337849       1.44275157
Cr       3.64040000       1.39459000       7.33231000      -0.64461825       0.01031633       1.59416506
Cr       2.38443000       1.57879000       1.42079000      -1.57554611      -0.57476588      -0.99534410
Cr       4.95053000       1.53689000       0.06712000       1.01542415      -1.38084116       0.70144708
Cr       5.75504000       0.09262000       8.74362000       1.97097449      -0.85865842       0.93379666
Cr       7.83749000       1.37755000       4.34934000       0.17424813      -0.40358658       1.02693122
Cr       2.65067000       0.07036000       4.37140000       0.70267751      -0.93767663       0.47508741
O       -2.53764000       1.55923000       8.47042000       0.16599114      -0.07096892      -1.32312162
O        8.46110000       1.46737000       0.43142000      -0.47576329      -0.50152713       0.08885774
O        2.35668000       2.78070000       8.28230000       0.07592785       0.80801321      -0.81026224
O        3.64307000       2.95198000       0.66755000      -0.91757095       1.09631437      -0.16469954
O       -0.16746000       1.53779000       7.25111000       0.95831761      -0.84709441      -0.33757950
O        5.76766000       1.29160000       1.87838000       1.93072690       0.37601858      -1.54564988
O        4.93040000       2.84879000       6.97386000      -1.00655046       0.37528788       0.43016715
O        1.00874000       0.11405000       1.61090000       0.11022494      -0.18087590       1.54235637
O       -2.13135000       2.78611000       5.81901000       0.40883446       0.75277986      -0.23794298
O        7.97366000       2.85150000       3.02066000       0.41711899       0.09825010       0.04117397
O        2.67833000       1.50221000       5.73651000      -1.00835706       0.29158168      -0.72840498
O        3.13723000       1.48606000       3.13220000      -0.39857934       0.71388942       0.42047161
Zn       5.86792000       2.95848000       5.31525000      -0.59249387       0.15724881       0.27763091
Zn       0.03501000       2.74703000       3.31705000       1.10815264       0.33760048       0.33403847
Zn       0.65565000       1.70346000       5.55519000      -0.23235376      -0.25927193      -1.24537924
Zn       4.98345000       1.59717000       3.66216000       0.83580008      -0.49606069      -0.89100671
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.64165786 magmom=27.2815828 free_energy=-158.65356605 stress="-0.06723683740074209 0.004908803560042562 0.004023821198177854 0.004908803560042562 -0.07777086099769907 -0.011311123171271281 0.004023821198177854 -0.011311123171271281 -0.06481800499507076" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.36399000       2.93484000       7.59683000       0.12812152       0.37878107      -0.88885273
Cr       7.13058000       2.76182000       1.28470000       1.39558335       1.00616945      -0.04075338
Cr       3.61351000       1.47157000       7.40525000      -1.41106544       0.87644886       0.63763633
Cr       2.27792000       1.69106000       1.37323000      -0.03465660      -1.72052986      -0.83451870
Cr       4.91148000       1.47797000       0.05082000       1.95431424      -1.05470510       1.07710294
Cr      -4.03034000       0.11354000       8.82508000      -0.63666785      -0.68756511      -0.48476091
Cr       7.74699000       1.28880000       4.31135000       0.95238054       1.39079668      -0.71186217
Cr       2.66650000       0.12436000       4.30239000       0.43579778      -1.76975082       0.47864275
O       -2.60552000       1.55777000       8.31497000       0.40883002      -0.10857902      -0.25707507
O        8.52132000       1.46458000       0.57355000      -1.11064011       0.01534940      -0.74412671
O        2.27128000       2.83659000       8.28656000       0.16389068       0.40770945      -0.25497212
O        3.72309000       2.90975000       0.71386000      -1.56912590       0.90380570      -0.47125135
O       -0.03433000       1.42357000       7.28016000      -1.41710146       0.12799303      -1.30278789
O        5.92999000       1.30171000       1.72277000      -0.34263392       0.28422712       0.93447965
O        4.84610000       0.10652000       7.03552000       0.98596419      -1.31425329      -0.04163318
O        0.97963000       0.12591000       1.65990000       0.40994457       0.64161701       0.76212431
O       -1.94903000       2.82106000       5.59853000      -0.08289791      -0.38688949       1.93426540
O        8.01292000       2.83898000       2.99956000      -0.30681653      -0.71245779      -0.14788941
O        2.66802000       1.40308000       5.65993000       0.07491473       2.04135714       1.43257801
O        2.99273000       1.60736000       3.09084000       1.00007386      -0.09645541      -0.14842318
Zn       5.97704000       2.81656000       5.43017000      -2.01286788       0.25678871       0.13180255
Zn       0.03809000       2.80694000       3.34128000       0.82234299       0.06546477       0.90999050
Zn       0.71852000       1.74563000       5.59990000      -0.30141583      -0.14536074      -1.52743887
Zn       4.97916000       1.57562000       3.60388000       0.49373095      -0.39996176      -0.44227675
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.51157924 magmom=26.8993122 free_energy=-158.5245507 stress="-0.057851495788097826 -0.008567946249986873 -0.003304269342887168 -0.008567946249986873 -0.07593673988280432 0.001929821063333294 -0.003304269342887168 0.001929821063333294 -0.061797093051178295" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.39469000       2.94104000       7.45898000       0.50691947      -0.44493533       1.73873922
Cr       7.13307000       2.76159000       1.34199000       2.28053252       1.51447531      -2.27927484
Cr       3.52940000       1.58154000       7.49229000       0.46417761      -0.58095127       0.29339950
Cr       2.17379000       1.70320000       1.30205000       2.03897535      -0.98884831      -0.56015327
Cr       4.96330000       1.37335000       0.08476000      -1.59593096       0.71211462      -1.68550608
Cr       0.07106000       0.09830000       0.02683000      -1.78305211      -0.26181386      -0.91957274
Cr       7.74034000       1.27512000       4.27095000       0.83162467       0.12633134       1.12777096
Cr       2.72418000       0.09820000       4.29211000       0.50199566       1.46541294       1.80074463
O       -2.66195000       1.52679000       8.14264000       0.39225357       0.08201136       0.56046335
O        8.47526000       1.45983000       0.50749000      -0.78972843       0.11229912       0.54169175
O        2.20901000       2.93700000       8.27137000       0.78781663      -0.33953866       0.06809835
O        3.54488000       0.02252000       0.58752000      -0.83348040       0.08593881      -0.09403313
O       -0.14383000       1.38162000       7.21334000       0.97096112       1.13613141      -0.25233128
O        6.01238000       1.32888000       1.66246000      -1.75497902      -0.50988015       2.45014756
O        4.84545000       0.08929000       7.21391000       0.09315912      -0.37393543      -1.57457772
O        1.01476000       0.21999000       1.71817000      -0.79606656      -0.27993022       0.45446600
O       -1.74152000       2.82458000       5.63672000      -1.85605211      -0.39958504      -1.31538413
O        7.91035000       2.72903000       3.01749000       1.16081306       0.46953877       0.30867174
O        2.72501000       1.62550000       5.73365000      -0.19130428      -0.32652302      -0.63665212
O        2.90457000       1.65933000       3.04749000       1.30703801      -1.13625681      -0.40944872
Zn       5.97934000       2.70540000       5.52410000      -1.42433534       0.44861187       0.30650284
Zn       0.09149000       2.86791000       3.43230000       0.11621769       0.19156269       0.54134895
Zn       0.75609000       1.77347000       5.53880000      -0.57865577      -0.48650539      -0.52848408
Zn       5.00495000       1.53307000       3.54433000       0.15110049      -0.21572474       0.06337325
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.35107444 magmom=27.2660586 free_energy=-158.36505669 stress="-0.057752741525960986 0.00832918430886643 -0.003737135526924798 0.00832918430886643 -0.07365281423909291 0.013686584060283401 -0.003737135526924798 0.013686584060283401 -0.07884781995940107" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.39844000       2.93384000       7.38070000      -0.47443869       0.77107810       0.55769211
Cr       7.25501000       2.85240000       1.31401000      -2.09023482       0.57572201       0.80200520
Cr       3.46084000       1.67361000       7.57299000       0.85039211      -1.99565005      -1.85217172
Cr       2.17248000       1.65394000       1.22008000       0.10347574      -0.32463837       0.36329016
Cr       4.93473000       1.29564000       0.04291000      -1.59921458       1.48277345       0.43330580
Cr       0.00331000       0.07080000       0.02376000      -0.52897913      -0.14799496      -0.53683747
Cr       7.79989000       1.27712000       4.30079000      -0.03869368      -0.36053806      -0.38633628
Cr       2.83128000       0.12849000       4.36906000       0.41026735       1.34193380      -1.09310503
O       -2.72245000       1.50306000       8.12213000       0.41879346       0.54363805      -0.01889287
O        8.37719000       1.48052000       0.47993000       0.33115487      -0.49541298       1.03082087
O        2.24818000       0.02188000       8.31761000       0.86407487      -0.49617120      -0.06617140
O        3.25215000       0.12574000       0.38462000       0.74060168       0.06790178       1.18769393
O       -0.13550000       1.51847000       7.14463000       0.90530167      -0.69204799      -0.44120677
O        5.81486000       1.28003000       1.87243000       1.72230396       0.09718507      -2.39965959
O        4.87447000       2.92188000       7.20345000      -0.73641276       1.01031441      -0.85590653
O        0.91816000       0.24232000       1.72065000       0.16757196      -0.85057428       0.69105593
O       -1.81086000       2.76483000       5.48922000      -1.19924907       0.10963586       2.13912594
O        7.92192000       2.72130000       3.07908000       1.15110933       0.83436274      -1.19954763
O        2.81107000       1.80877000       5.72341000      -0.69533867      -2.16503321       0.90626309
O        2.96504000       1.54662000       2.98521000       0.91493701       0.70568452       0.63854660
Zn       5.90458000       2.60787000       5.62718000      -0.67472630       0.18077643      -0.77987671
Zn       0.16424000       2.95162000       3.57952000      -0.04572083       0.60643712      -1.32079841
Zn       0.77087000       1.77471000       5.42141000       0.00569039      -0.92394811       0.73109202
Zn       5.03978000       1.47100000       3.50396000      -0.50266588       0.12456588       1.46961876
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.53378148 magmom=27.3156875 free_energy=-158.54755377 stress="-0.07159765775556123 0.014800287123250976 -0.0050276624283644026 0.014800287123250976 -0.07087312416486362 -0.008181921774301302 -0.0050276624283644026 -0.008181921774301302 -0.07483414234950744" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.42003000       2.95663000       7.33353000       0.36082818       0.63734342       1.16825159
Cr       7.28482000       0.02220000       1.33300000      -2.08186466      -1.45326295       0.02327150
Cr       3.44191000       1.65450000       7.55225000      -0.03467710      -2.30258498       0.24038176
Cr       2.18137000       1.58479000       1.18750000      -1.81004139       0.80873804       1.80506185
Cr       0.76132000       1.28362000       8.85406000       1.06104463       1.17218636       0.06496409
Cr       5.68631000       0.03906000       8.83386000       1.41475632       0.13851152       0.75819160
Cr       7.87380000       1.26967000       4.32590000      -0.21211863       1.16882282      -0.92229918
Cr       2.98589000       0.21043000       4.41847000      -0.37519933      -1.71075259      -0.01958702
O       -2.78615000       1.57629000       8.18141000       0.12642350       0.02524159      -0.33492684
O        8.39097000       1.43832000       0.58370000       0.47493335       0.65240764      -0.68693081
O        2.32883000       0.01406000       8.40941000      -0.00150173      -0.13391775      -1.27076260
O        3.17483000       0.22610000       0.35256000       1.29702179      -1.81770880       0.75625877
O        0.02074000       1.58643000       7.09017000      -1.56014475      -0.32686449      -0.69551838
O        5.85617000       1.27139000       1.63458000       0.36450346       1.17058224       2.35146608
O        4.75062000       0.01297000       7.14854000      -0.37057521       1.11078006      -0.17024749
O        0.83785000       0.07914000       1.70238000       1.28916191       0.33626163       0.42130883
O       -2.11887000       2.74451000       5.60247000      -0.70282136       0.22830042       0.24319140
O        8.12351000       2.86835000       3.00063000       0.57062973      -0.92577780       1.09211285
O        2.80818000       1.64796000       5.75952000      -0.79276845       0.42574178      -0.44757822
O        3.12502000       1.56566000       3.04070000      -0.04268060       1.02484872      -0.68453859
Zn       5.78513000       2.50710000       5.67722000      -0.24307951       0.11038690      -1.60489983
Zn       0.24711000       0.12724000       3.68525000      -0.32088188       0.29839441      -3.22084062
Zn       0.79326000       1.72026000       5.31351000       0.56981773      -0.78213076       1.95413907
Zn       5.06620000       1.40016000       3.53689000       1.01923402       0.14445256      -0.82046980
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.3338806 magmom=26.8768015 free_energy=-158.34818316 stress="-0.07972579668914365 0.014063850344257875 0.005823498632342545 0.014063850344257875 -0.07624444455381232 -0.027798019926018887 0.005823498632342545 -0.027798019926018887 -0.03536519141797728" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.42871000       0.04763000       7.34020000      -0.28465074       0.04495059       1.82634824
Cr       7.20944000       0.08146000       1.38127000       0.50551716      -1.35321153      -0.64992158
Cr       3.42013000       1.52655000       7.51233000      -1.65718094       1.64337449       1.39256668
Cr       2.11215000       1.53903000       1.26273000       2.33085964      -0.57985996       0.12593567
Cr       0.71532000       1.33585000       8.81762000       1.90820478       1.63433675       0.39912349
Cr       5.63881000       0.02092000       8.82627000       1.78551297       0.64717897       0.39428122
Cr      -1.93788000       1.32548000       4.30686000      -1.07371427       1.17878437       1.57853347
Cr       3.12067000       0.20734000       4.43817000      -0.87019601      -1.58309667      -0.93557412
O       -2.84687000       1.65416000       8.24207000       0.71487913      -1.01129700      -0.19855058
O        8.50074000       1.47437000       0.56299000      -1.32885502       0.39302635       0.11396978
O        2.30377000       0.00890000       8.33291000      -0.40357252       0.20822475      -0.11534859
O        3.39445000       0.06461000       0.46555000      -1.12615556      -0.76437167      -0.07021907
O       -0.08519000       1.56379000       7.06148000      -0.93402618      -0.28308194      -0.80797611
O        5.94681000       1.47738000       1.57866000      -0.61423197       0.43795204       2.23771279
O        4.57874000       0.18155000       7.16221000       2.39852353      -2.69425958      -1.19041610
O        0.96279000       2.94269000       1.66477000      -1.18938438       1.43461828       1.02163246
O       -2.42803000       2.81817000       5.76636000       1.65528623       0.35437946      -1.66407622
O        8.31738000       2.89058000       3.06191000      -1.00713085      -0.62963606      -0.72995487
O        2.72146000       1.52101000       5.74855000      -0.10735254       1.56837250       0.33669279
O        3.20067000       1.72762000       3.05430000      -0.26701616      -0.85593857      -0.36094314
Zn       5.63812000       2.41397000       5.62729000      -1.19333293       0.49806155      -0.65179643
Zn       0.32299000       0.27851000       3.64469000       0.16906931      -1.32223803      -2.64958041
Zn       0.84060000       1.62836000       5.28739000      -0.12133043       0.66057373       1.87885743
Zn       5.14066000       1.33338000       3.56832000       0.71027774       0.37315719      -1.28129681
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.0835886 magmom=26.9261769 free_energy=-159.09707998 stress="-0.052642586488302355 -0.019892155987200885 0.019475477781232146 -0.019892155987200885 -0.06422326429193642 -0.001263937242442628 0.019475477781232146 -0.001263937242442628 -0.04309883192248863" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.46226000       0.07873000       7.42474000      -2.14521680      -1.44983401       0.29633147
Cr       7.15886000       0.06678000       1.41109000       1.34148568       1.06844409      -0.30581519
Cr       3.34712000       1.46726000       7.52661000       1.47315614       0.63384293       0.33722307
Cr       2.14614000       1.49478000       1.36053000       2.32388552       1.16044553      -0.66081100
Cr       0.77494000       1.46018000       8.80656000       0.05831529      -0.17443203       0.58543873
Cr       5.69508000       0.03994000       8.84707000       0.30083843       0.46742902      -0.29794850
Cr      -1.94166000       1.43211000       4.34904000      -0.30737468      -0.12806492       0.77364475
Cr       3.17345000       0.12621000       4.40411000      -1.34423305       0.88413178       0.11366506
O       -2.80703000       1.56078000       8.30875000       0.77460842      -0.64727793      -0.06615718
O        8.43092000       1.57510000       0.49633000      -1.05924621      -0.67356295       0.41998973
O        2.15320000       0.04769000       8.25028000       0.54022498      -0.04624765       0.40196870
O        3.52159000       2.78839000       0.50193000      -1.73924417       1.40063978       0.06359820
O       -0.32791000       1.49651000       7.03650000       1.92666730       0.74516574      -0.56275818
O        5.90497000       1.70106000       1.81489000      -0.32047412      -1.71984376      -0.77518709
O        4.71094000       2.95277000       7.12198000      -0.80420727       0.50239869       0.88213435
O        0.94269000       0.07786000       1.70324000      -0.39044701      -1.02250576      -0.08273023
O       -2.36065000       0.00123000       5.63563000      -0.02287147      -0.49085030       1.06009542
O        8.23010000       2.85474000       3.08811000      -0.10377330       1.11300186      -1.07507812
O        2.72669000       1.63686000       5.74420000       0.16298454      -0.42552192      -0.31200592
O        3.17200000       1.69696000       3.06482000       0.04122986      -1.44002163      -0.43001291
Zn       5.46451000       2.35876000       5.53501000       1.56108687       0.78595536      -0.34338780
Zn       0.39323000       0.35474000       3.49184000      -0.90253127      -1.05359781       0.02752435
Zn       0.86536000       1.57404000       5.34314000      -1.09111176       0.51611411       0.65431944
Zn       5.25195000       1.28576000       3.54755000      -0.27375191      -0.00580824      -0.70404116
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.7356744 magmom=26.9591912 free_energy=-158.74966687 stress="-0.04881565997445867 -0.0020136554348103492 0.00012487172600240704 -0.0020136554348103492 -0.06257309882598432 0.008703300503185072 0.00012487172600240704 0.008703300503185072 -0.08553529159698497" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.57905000       0.03572000       7.49315000       1.58933413      -0.74710690      -0.44918659
Cr       7.16567000       0.09043000       1.42709000      -0.56180154       0.12633600      -2.14745296
Cr       3.34908000       1.46453000       7.54960000       1.00826938      -0.04493115      -0.07246361
Cr       2.28047000       1.50604000       1.42041000      -0.63171216      -0.40404041      -1.93299624
Cr       0.83000000       1.57317000       8.82518000      -1.73851468      -1.05816264      -0.03462936
Cr       5.75794000       0.07238000       8.85269000      -1.20985665      -0.70735204      -0.01746513
Cr      -1.96988000       1.52924000       4.41402000       0.34832442       0.03371954      -0.72661965
Cr       3.12495000       0.08195000       4.36092000      -1.03534558      -0.59229817       0.68159644
O       -2.68137000       1.39504000       8.38116000       0.22433627       1.18292679      -0.70669361
O        8.23014000       1.56882000       0.50123000       0.39587658      -0.15513876       1.04957154
O        2.03906000       0.05855000       8.29702000       1.34738144       0.20934905      -0.29425344
O        3.45403000       2.83882000       0.48392000      -0.12255791       1.52904131       0.62056612
O       -0.26708000       1.51258000       7.06190000       0.49779955      -0.11155867       0.41619142
O        5.86498000       1.61288000       1.73633000       0.08214061      -0.48221038      -0.07241682
O        4.74976000       2.81657000       7.24926000      -0.65208235       0.79969905      -1.95731906
O        0.90329000       0.04845000       1.62384000       1.63696168      -0.35032582       1.36778813
O       -2.18193000       0.05689000       5.65156000      -1.07755780      -0.30362839       1.09004401
O        8.04585000       0.03948000       3.03478000       1.12135187       0.25147375       1.33472708
O        2.83557000       1.65877000       5.68962000      -0.77138019      -1.19393947       0.41020069
O        3.14641000       1.44910000       3.09293000       0.78539888       1.46797560      -0.68347643
Zn       5.37082000       2.35496000       5.43728000       1.14318417       1.24056354       1.40890628
Zn       0.41569000       0.36793000       3.37589000      -1.18433890      -0.49430484       1.48256657
Zn       0.83211000       1.55681000       5.41468000      -0.54417624       0.23970041      -0.17384141
Zn       5.34161000       1.23589000       3.51107000      -0.65103498      -0.43578741      -0.59334397
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.64591109 magmom=26.9197202 free_energy=-158.65787456 stress="-0.06363570406431936 0.016107696651517636 0.005210615871945197 0.016107696651517636 -0.07583698322181884 -0.012464505835835001 0.005210615871945197 -0.012464505835835001 -0.07741299023454082" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.60238000       2.90496000       7.53255000       2.74463003       0.77725945       0.44715034
Cr       7.14939000       0.11002000       1.36147000       0.06500604      -2.04147588       0.10265955
Cr       3.41163000       1.46652000       7.56344000      -0.13162425      -0.14013872      -0.12724851
Cr       2.39557000       1.51069000       1.38206000      -1.54795805       0.20709082      -0.61424197
Cr       0.79016000       1.63490000       8.83135000      -0.12240402      -0.60059693       0.29247056
Cr       5.76665000       0.06494000       8.85254000      -0.36899746      -0.63088420       0.55642647
Cr      -1.99131000       1.63239000       4.45579000       0.23811560       0.22968129       0.77193300
Cr       2.99181000       0.00816000       4.34902000      -0.29786730      -0.89551181      -0.00762793
O       -2.62547000       1.42975000       8.35272000      -0.47014049       0.64845092      -0.55772224
O        8.19988000       1.50924000       0.63144000       1.62294858       0.72487024      -0.73992681
O        2.14986000       0.07504000       8.32856000       0.55561663      -0.39113690      -0.56717027
O        3.39669000       0.17616000       0.54641000       2.01883214      -1.99942525      -0.58333065
O       -0.12113000       1.53252000       7.21312000      -1.46615678      -0.12959532      -1.91531868
O        5.86350000       1.44486000       1.56764000      -0.34713870       1.52470198       2.87787306
O        4.69029000       2.87555000       7.19922000       0.29656747       0.54770509      -0.70367155
O        1.11215000       2.91008000       1.62061000      -0.84925552       1.26176189       1.49533046
O       -2.14390000       0.05539000       5.77978000      -1.27364328       0.66478680      -0.69963512
O        7.99817000       0.24459000       3.17298000       0.51246356      -1.38434440      -1.60213225
O        2.85539000       1.45344000       5.66976000      -0.84575705       0.50571153       0.79787041
O        3.25245000       1.43141000       3.06277000       0.52834471       0.66520833       0.05736937
Zn       5.33830000       2.42012000       5.38396000       0.96684743       0.90053536       0.84706728
Zn       0.37442000       0.35097000       3.35627000      -0.85772959      -0.43609776       0.84490174
Zn       0.76128000       1.55563000       5.46928000      -0.10141295       0.09458832      -0.41012300
Zn       5.40444000       1.15407000       3.45765000      -0.86928675      -0.10314487      -0.56290325
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.49415843 magmom=27.2317956 free_energy=-158.50768061 stress="-0.055196275305679464 0.010592360342598254 0.03345565106500898 0.010592360342598254 -0.0722504604281391 -0.009605071138983382 0.03345565106500898 -0.009605071138983382 -0.048999552190944075" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.46718000       2.85637000       7.55881000      -1.26827851       3.02060518      -1.38774756
Cr       7.13073000       0.03613000       1.28937000       1.88287639       0.42077587       1.55674732
Cr       3.48231000       1.47005000       7.55262000       0.08910349       0.94224539      -0.57570552
Cr       2.44642000       1.52008000       1.31414000      -0.75249399       0.59699925       1.26749596
Cr       0.74236000       1.65978000       8.84844000       3.56559259      -0.67468489      -0.28276462
Cr       9.82355000       0.01523000       0.01652000       0.63321462       0.68905655       0.39186749
Cr      -2.00558000       1.75693000       4.52770000       0.11141436      -1.40306305      -0.51167935
Cr       2.81537000       2.83004000       4.35296000       0.78198318       0.79159294       0.03886196
O       -2.77704000       1.59962000       8.27040000       1.17656581      -0.96815529       0.67176677
O        8.53142000       1.51581000       0.63065000      -1.39164831      -0.39645296      -0.37020884
O        2.36858000       0.02271000       8.29519000      -1.00091669      -0.35977238       0.02258232
O        3.68512000       0.19082000       0.51979000      -2.57513554      -0.90263632       0.60482208
O       -0.20709000       1.52354000       7.17032000       0.13531015      -0.88065077      -0.55365857
O        5.85173000       1.52069000       1.70734000       1.01189143       0.18832389      -1.81987305
O        4.70654000       0.08435000       7.11728000       0.77436858      -1.37242353       0.15464629
O        1.22828000       0.05427000       1.78905000      -0.64501267       0.06306073      -0.89091192
O       -2.30715000       0.15850000       5.81635000      -0.26160789       0.51585251       0.78741077
O        8.04515000       0.24315000       3.17532000       0.13816040      -0.07470413      -0.93104161
O        2.71623000       1.28290000       5.74203000      -0.71542367       1.08332168       0.18402957
O        3.40017000       1.56613000       3.03100000      -0.65575254      -1.51156172      -0.27527133
Zn       5.35198000       2.55606000       5.35199000       0.94852314       0.47636115       0.37438294
Zn       0.27168000       0.30459000       3.40872000      -0.93083252      -0.24766331       0.77730361
Zn       0.66860000       1.56325000       5.49313000       0.43559922      -0.02985897      -1.04162124
Zn       5.43631000       1.04149000       3.39376000      -1.48750099       0.03343215       1.80856655
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.08275906 magmom=26.8526278 free_energy=-158.09376158 stress="-0.06704321830408774 -0.003875967592698504 0.01903062455422393 -0.003875967592698504 -0.07959393636409752 0.006539183360925997 0.01903062455422393 0.006539183360925997 -0.037776578071510455" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.39232000       2.95738000       7.50517000      -3.04705541      -0.54433978       0.35809190
Cr       7.21814000       2.94201000       1.30508000       2.19640258       2.10277765      -0.08081889
Cr       3.55163000       1.50852000       7.49420000      -0.05040372      -0.57672015      -0.05684034
Cr       2.45246000       1.56717000       1.32557000      -0.79359100       0.47957943       0.01342488
Cr       4.91319000       1.61678000       0.01080000       1.33468582      -1.71635772      -2.48530747
Cr       0.00918000       0.00001000       0.05226000       1.68574603       1.44111812      -0.10684799
Cr      -2.02478000       1.82519000       4.58176000      -0.38532334      -1.26726527      -0.72513951
Cr       2.69960000       2.72310000       4.36748000       1.23054106       1.81358864      -0.05463868
O       -2.79807000       1.60649000       8.34265000       1.96838817      -0.85736444       0.09312970
O        8.70736000       1.51328000       0.50491000      -2.33977687      -0.29024183       0.57756003
O        2.40384000       2.89722000       8.29409000      -0.27654607       0.87921669      -0.36486658
O        3.73029000       0.04811000       0.48555000      -2.57010061       1.22351314       0.69874543
O       -0.29563000       1.40626000       7.11357000       1.82586738       1.66592593       0.14478842
O        5.97573000       1.63637000       1.54579000      -0.43187255      -2.45341401       2.73675958
O        4.83846000       0.04664000       7.18628000      -0.46944321      -0.56703068      -1.07234634
O        1.19487000       0.18778000       1.74315000      -0.99012709      -1.07609201       0.54633515
O       -2.45579000       0.30280000       5.88049000       0.57275070      -0.34941085      -0.36649645
O        8.07679000       0.15095000       3.05292000      -0.19063856       0.60122242       0.83840123
O        2.49276000       1.32693000       5.79568000       0.78665159      -0.17059937      -0.11023010
O        3.32065000       1.47228000       3.01827000       0.15388098      -1.26217010       0.69291037
Zn       5.40740000       2.72048000       5.32327000       0.55615537      -0.18886575       1.21033848
Zn       0.12824000       0.23887000       3.51350000       0.37277793      -0.23711494      -0.83077477
Zn       0.58818000       1.57478000       5.44561000      -0.00372157      -0.02578144      -0.65087045
Zn       5.40487000       0.93479000       3.40940000      -1.13524762       1.37582633      -1.00530760
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.02627876 magmom=26.8683815 free_energy=-159.04006442 stress="-0.056827971141245104 -0.003217608660040185 -0.0015732044003622003 -0.003217608660040185 -0.057522302256527845 0.01795943114288639 -0.0015732044003622003 0.01795943114288639 -0.06488805749024697" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.47509000       0.09520000       7.45833000       1.72926915      -0.47580793       2.19464683
Cr       7.39745000       0.02086000       1.33041000      -1.45620318      -0.68376640      -1.40014791
Cr       3.60454000       1.51391000       7.41756000      -1.43200879      -1.26579731       0.67599975
Cr       2.40834000       1.62763000       1.37201000      -0.41733445      -1.43625266       0.43543533
Cr       1.03064000       1.48544000       8.78451000      -1.48399921      -0.05092093       0.64825838
Cr       0.13367000       0.05316000       0.07348000      -1.07204203      -0.31168430      -1.17234685
Cr      -2.07573000       1.82361000       4.59023000      -0.32630252      -1.38912168      -1.44757640
Cr       2.67971000       2.70732000       4.39109000       1.03475172       1.18301405      -0.20093975
O       -2.51533000       1.49937000       8.43809000      -1.09952084       1.00637967      -1.32538869
O        8.49836000       1.49631000       0.46393000       0.55134567      -0.04112356       0.55300619
O        2.34037000       2.95005000       8.28569000       1.22758276      -0.17482350      -0.29178770
O        3.46615000       0.08111000       0.51411000       1.32407233       0.42352907      -0.01780570
O       -0.12215000       1.52194000       7.19800000      -0.80384186       0.43246108      -1.40692068
O        6.07503000       1.40633000       1.65607000       0.01104068       0.67647148       0.72262026
O        4.89152000       2.87996000       7.17863000       0.32648996       1.05165022      -0.78419029
O        1.06234000       0.12365000       1.71420000       0.18488533       0.00376026       2.05051596
O       -2.40689000       0.33481000       5.82690000      -0.14422024      -0.22919843       0.11413698
O        8.03292000       0.13385000       3.09232000       0.13264260       0.87406006       1.02222977
O        2.47361000       1.38613000       5.77478000       0.51857244      -0.90787985       0.32862649
O        3.14129000       1.21530000       3.12979000       0.63482571       0.71423509      -0.10510830
Zn       5.47354000       2.85958000       5.34250000      -0.01154784      -0.54885141       1.06998281
Zn       0.01673000       0.16094000       3.58782000       1.17905094      -0.08952685      -1.65487644
Zn       0.51172000       1.58934000       5.35213000       0.52437848      -0.12947790       1.20357141
Zn       5.32376000       0.90197000       3.39739000      -1.13188682       1.36867175      -1.21194148
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.78916508 magmom=27.0565813 free_energy=-158.80426916 stress="-0.05493549916865695 0.01002022202270298 0.01126668928734377 0.01002022202270298 -0.07400022332793735 0.009423168484671476 0.01126668928734377 0.009423168484671476 -0.06212567754877079" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.46974000       0.14738000       7.50973000       2.65306188      -0.00543834       0.86741577
Cr       7.48035000       0.02883000       1.31270000      -2.06619665      -1.19081786       0.66240795
Cr       3.60146000       1.45675000       7.36978000       0.06930039       0.07594417       1.71904257
Cr       2.34403000       1.60342000       1.44036000       0.04226735      -0.93385666      -0.40017877
Cr       1.09604000       1.37434000       8.73356000      -1.86089317       1.20381614       1.63356510
Cr       0.19056000       0.09151000       0.04389000      -1.84380457      -0.35409691      -0.16156588
Cr       7.72183000       1.75214000       4.53029000      -0.13226698      -0.68061672      -0.61464808
Cr       2.72756000       2.74307000       4.42119000       0.40254802      -0.14602615       0.87443164
O       -2.50649000       1.58029000       8.36581000      -0.67385097       1.10175568      -0.08943948
O        8.45477000       1.47364000       0.49137000       1.44977228      -0.06550745      -0.20713094
O        2.39417000       2.95919000       8.27618000       1.35662160      -1.19936003      -0.46155723
O        3.47137000       0.15472000       0.54864000       0.36427733      -0.23775141       0.44101617
O       -0.04394000       1.71643000       7.16829000      -1.09164973      -0.60717622      -0.75562051
O        6.14432000       1.30305000       1.76606000      -0.61063977       1.43798924      -1.27226277
O        4.91975000       2.93314000       7.16040000      -0.25278267      -0.00736883      -0.07443243
O        0.97744000       0.04572000       1.86722000       0.60647627       0.48289954      -0.26875999
O       -2.29667000       0.26805000       5.77297000      -0.51535037      -0.27226394       1.06146829
O        7.95399000       0.23831000       3.24830000       0.34713658      -0.09118683      -1.49972621
O        2.62638000       1.32750000       5.74613000      -0.63265514      -0.38537851      -0.02863657
O        3.03268000       1.20078000       3.21017000       1.14609709       1.50863044      -1.51159149
Zn       5.52379000       2.94137000       5.39229000       0.18891397      -0.28684954      -0.18290099
Zn      -0.01165000       0.08940000       3.58551000       0.91113732       0.22060014      -1.31765492
Zn       0.46313000       1.59935000       5.31177000       1.04455683      -0.29721867       1.53273672
Zn       5.20544000       0.94278000       3.34950000      -0.90207688       0.72927874       0.05402205
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.72100466 magmom=26.9041885 free_energy=-158.72959974 stress="-0.06042094576418376 0.029170052441948605 0.006157010395691827 0.029170052441948605 -0.07454833744881469 -0.025398550916116328 0.006157010395691827 -0.025398550916116328 -0.06228293495518219" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.31701000       0.20734000       7.60765000      -1.42109703       0.47954722      -0.30917077
Cr       7.44163000       2.93691000       1.33296000      -1.08828071       0.09774137      -1.34053325
Cr       3.61329000       1.39160000       7.39069000       0.17390724       0.94816548       1.80013626
Cr       2.27317000       1.51102000       1.49385000       0.51616144       0.88526468      -2.37576928
Cr       1.05728000       1.32075000       8.76195000      -0.44043988       1.41964789      -0.25116823
Cr       0.13127000       0.11917000       0.00229000      -0.62615462       0.36982149       0.68160051
Cr       7.64630000       1.63848000       4.44438000       0.14914331       0.80857103       1.37718387
Cr       2.81641000       2.78762000       4.49405000       0.16207654       0.30805175      -1.02294381
O       -2.70535000       1.80069000       8.29721000       2.50093516      -2.39377438       0.15469988
O        8.73128000       1.46035000       0.50240000      -1.64122896       0.94814372       0.90971482
O        2.54967000       2.79846000       8.25771000      -0.25964845       0.37220884      -0.29753404
O        3.60197000       0.21459000       0.63886000      -1.40267070      -0.49922413       0.04804909
O       -0.13016000       1.75384000       7.14042000       0.58967767      -1.03400758       0.19687801
O        6.11386000       1.45314000       1.55218000       0.12647911      -0.60463223       1.88276235
O        4.90122000       0.04444000       7.22367000       0.43864226      -1.51716661      -1.85301808
O        1.02048000       0.05892000       1.83518000      -0.25079627       0.05785860      -0.18000162
O       -2.22194000       0.12879000       5.84820000      -0.43850093       0.34684067      -0.46486471
O        7.87705000       0.25908000       3.15854000       1.14199080      -1.61781197      -0.39597727
O        2.73875000       1.24466000       5.70476000      -0.92764903       1.38546416       1.38414868
O        3.08343000       1.47460000       3.12833000       0.97936107      -1.44557958       0.74869287
Zn       5.58223000       0.04136000       5.42180000       0.29591283      -0.15119329      -0.27883578
Zn       0.01611000       0.02494000       3.52536000       0.17147664       0.49748136      -0.49254753
Zn       0.46258000       1.59594000       5.33071000       0.66551354      -0.38534569       0.33683654
Zn       5.03765000       1.03452000       3.31070000       0.58518899       0.72392717      -0.25833851
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.63069342 magmom=26.9865531 free_energy=-158.64244967 stress="-0.08826399638099126 0.004261872237650367 0.006867383768529898 0.004261872237650367 -0.07796556134218682 -0.0007793334104304513 0.006867383768529898 -0.0007793334104304513 -0.053235862821048606" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.24293000       0.26679000       7.68612000      -2.99412927      -2.64815227      -1.42420326
Cr       7.32730000       2.88753000       1.29165000      -0.15725068       0.99300469      -0.38974882
Cr       3.66341000       1.36174000       7.49336000      -0.26200204      -0.23875502      -0.23798919
Cr       2.22629000       1.46352000       1.44004000       2.03641687       2.24021216      -1.05697638
Cr       0.98781000       1.35050000       8.80514000       0.96449024       1.25838266      -0.20308361
Cr      -4.01819000       0.14425000       8.83759000       1.79147766      -0.69471404      -0.49391383
Cr       7.58899000       1.53548000       4.42063000       1.07459134      -0.63925217      -0.01868119
Cr       2.92997000       2.86700000       4.54717000      -0.49762873       1.22573566      -0.00733723
O       -2.54760000       1.67751000       8.32147000      -0.07211538      -0.30910166       0.62712334
O        8.76517000       1.61292000       0.63873000      -1.62963297      -0.90385313      -0.30054640
O        2.56320000       2.72104000       8.23220000      -0.66706605       1.26084797       0.30343283
O        3.58762000       0.22964000       0.68330000      -0.98609889      -0.82529566       0.17786879
O       -0.09315000       1.63189000       7.23836000       0.76123940       1.40316140      -1.71027582
O        6.04733000       1.49492000       1.53919000       0.15059466      -1.34901641       2.45598789
O        4.90496000       2.84866000       7.10435000      -0.07774687       0.08621577       0.48728025
O        1.03869000       0.06583000       1.68008000      -1.23994828      -0.71423016       1.37914645
O       -2.18610000       0.04163000       5.79596000      -0.08090190       0.47499273       0.28962727
O        7.93909000       2.95056000       3.06365000       0.63547715       0.55169317       0.94703692
O        2.71844000       1.39394000       5.81228000      -0.58048529      -0.12835693       0.27542521
O        3.15855000       1.56548000       3.13339000      -2.22166929      -0.95705269      -0.31330967
Zn       5.66076000       0.09473000       5.41570000       0.07980092      -0.15709355      -1.18756031
Zn       0.06367000       2.93814000       3.43941000       0.02037121       0.29354174       0.01016535
Zn       0.50240000       1.57253000       5.35924000       0.55050573      -0.27189798       0.12238109
Zn       4.90304000       1.17333000       3.27500000       3.40171047       0.04898374       0.26815033
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.53310465 magmom=27.4163584 free_energy=-158.53863092 stress="-0.07012973242856098 0.020852359831164003 0.008350092983706084 0.020852359831164003 -0.06009914204210563 0.007068650155652054 0.008350092983706084 0.007068650155652054 -0.07034435425959751" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.32001000       0.18240000       7.66054000       1.18260101      -1.88381247      -2.22350772
Cr       7.19561000       2.88004000       1.24854000       1.10338989       0.19035851       3.04212512
Cr       3.69287000       1.32748000       7.57273000      -1.95709986       0.37718463      -0.64293182
Cr       2.25973000       1.52829000       1.34740000      -0.08348874       0.11979529       1.84401384
Cr       5.02467000       1.45915000       0.00662000       0.12960128       0.06415236       0.80408485
Cr      -4.02577000       0.11312000       8.80764000       0.33594216      -0.66887000       0.35151487
Cr       7.61351000       1.40011000       4.41112000       1.63071064       0.31411166      -0.68102402
Cr       3.01410000       0.04499000       4.60341000      -1.11851627      -0.09305667      -0.32979070
O       -2.42517000       1.47654000       8.43449000      -1.74425405       1.51768534      -1.96308417
O        8.53401000       1.66909000       0.69004000      -0.23270463      -2.03728917      -1.20792401
O        2.39967000       2.86106000       8.28838000       0.57578829      -0.21330452      -0.04582428
O        3.48604000       0.13877000       0.67524000       0.51426122      -0.47118126      -0.04387064
O        0.04073000       1.65036000       7.20593000      -1.93855345      -0.23020928      -0.51562614
O        5.98435000       1.31297000       1.80975000       0.32554070       1.13131158      -1.82275381
O        4.91548000       2.70829000       7.10717000       0.30936561       1.45177225      -0.75262537
O        0.91006000       0.00308000       1.66317000       1.37552618       0.71107372       0.52651707
O       -2.14151000       0.01868000       5.71884000      -0.22968251      -0.84409503       1.90112687
O        8.02048000       2.76045000       3.13871000      -0.39984011       1.55013482      -1.25695104
O        2.65823000       1.56932000       5.91600000       0.30273908      -0.88309667      -0.48880613
O        2.85706000       1.47973000       3.17647000       1.35267623       0.33651794       0.91460975
Zn       5.73694000       0.13780000       5.34044000      -1.28775356      -0.74234142       0.13803562
Zn       0.12214000       2.90505000       3.36377000      -0.28407142       0.13590207       0.79837353
Zn       0.57632000       1.53245000       5.37491000       0.62156132      -0.13736560      -0.12492176
Zn       4.90677000       1.33135000       3.27457000      -0.48373899       0.30462192       1.77924010
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.09153909 magmom=27.0086677 free_energy=-159.1062172 stress="-0.05061530886620213 0.002425633210188458 -0.012662616104003509 0.002425633210188458 -0.06399945123952717 0.005138185012267532 -0.012662616104003509 0.005138185012267532 -0.06953019059432776" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.35752000       0.00551000       7.51232000      -0.30019519       1.30129085       1.60952698
Cr       7.14920000       2.87596000       1.36391000       1.55475195      -0.46224334      -0.80720989
Cr       3.61600000       1.32254000       7.57701000      -0.63140896       1.00407678      -1.18899344
Cr       2.28995000       1.59340000       1.35443000      -0.28973151      -1.27034532       0.44155465
Cr       5.00846000       1.56670000       0.07963000      -1.83202611      -0.83792675      -1.58944198
Cr      -4.00980000       0.03183000       8.80931000      -0.28135330      -0.44080380       0.28960273
Cr       7.75213000       1.29282000       4.38534000       1.17343075       1.55048561       0.78270325
Cr       3.01596000       0.15956000       4.63870000      -0.59945765      -2.64751154      -0.12473960
O       -2.65002000       1.52841000       8.30286000       1.18859308       0.18296527      -0.03537343
O        8.38114000       1.37139000       0.50933000       0.53310036       0.05797722       1.43768647
O        2.24247000       0.03582000       8.39846000       0.89687448      -0.36349916      -0.72538019
O        3.52945000       2.95490000       0.61611000       0.06777487       0.91183114       0.18148845
O       -0.09495000       1.61471000       7.21360000       0.72844904      -1.38820747      -0.66700295
O        5.93725000       1.33303000       1.72433000      -0.48560571       1.03701999       1.51973162
O        4.94980000       2.83083000       7.13470000      -1.21470785       0.15771007      -1.19165385
O        0.99996000       0.07555000       1.63361000       0.22366608       0.22278160       0.98179548
O       -2.11264000       2.85245000       5.82845000      -1.34411486      -0.27500948      -2.22185054
O        7.94474000       2.83197000       3.07639000       0.81175100      -0.57996181       0.32815778
O        2.73719000       1.57568000       5.87998000      -0.49913044       0.41841473       0.72625592
O        2.71474000       1.48102000       3.34699000       1.26331744       1.87996040      -2.24671713
Zn       5.74616000       0.14352000       5.25723000      -0.88939913      -0.82691658       0.96625585
Zn       0.16729000       2.88260000       3.35466000      -0.13673919       0.11131206       0.83519697
Zn       0.66941000       1.48749000       5.36383000       0.03665140       0.07183633       0.05595933
Zn       4.91318000       1.49256000       3.36717000       0.02550946       0.18476321       0.64244753
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.0804831 magmom=26.8328853 free_energy=-159.09265937 stress="-0.052757163575258184 -0.013247168136433214 -0.001840205394164244 -0.013247168136433214 -0.08023659064242912 -0.008610808209841031 -0.001840205394164244 -0.008610808209841031 -0.05853695415501097" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.39042000       2.86523000       7.42339000      -1.08863514       0.48978742       0.71202618
Cr       7.18159000       2.86106000       1.43787000      -0.37388861       0.73030579      -1.82059053
Cr       3.52439000       1.37317000       7.52450000       0.83518103       0.91417050       1.90148177
Cr       2.31364000       1.59615000       1.39894000       0.27380198       0.18808904      -0.91693549
Cr       4.91356000       1.60696000       0.06163000       0.30865598      -1.48996216      -0.67525705
Cr      -4.01543000       2.90411000       8.81587000      -0.93747558       0.52858681      -0.04023573
Cr      -1.92667000       1.27943000       4.39707000      -0.21648325       0.72850397       0.16960542
Cr       2.96650000       0.14931000       4.62910000      -0.32007276       0.15021115      -1.28935716
O       -2.73380000       1.59285000       8.19654000       2.12500564      -1.11796611       0.17257740
O        8.39679000       1.12990000       0.52111000      -0.18297935       1.87720002       0.84464157
O        2.17433000       0.08015000       8.41770000       0.50280640      -0.52014179      -0.45435236
O        3.60317000       0.00712000       0.55805000      -1.03100543       0.83682419       0.25271754
O       -0.14528000       1.39285000       7.19533000       0.86215599       0.61042235      -1.17121444
O        5.85393000       1.51853000       1.76146000      -0.03344569      -1.07877132       0.90364116
O        4.80596000       0.01073000       7.09319000      -0.13139368      -0.98738191      -0.52291840
O        1.10843000       0.15186000       1.66682000      -1.09144038      -0.84283804       0.63716763
O       -2.20986000       2.72276000       5.64581000      -0.18081018       0.86953758       1.28120679
O        7.96804000       2.83086000       3.12412000       1.30950964      -0.98012588      -0.38784339
O        2.79364000       1.60029000       5.86614000      -1.63401976       0.30829375      -0.48197941
O        2.80764000       1.70235000       3.26687000       1.30378679      -0.96076637      -0.36364294
Zn       5.70694000       0.11381000       5.21632000      -0.37587895      -0.26685248       1.18043721
Zn       0.19639000       2.87146000       3.40354000       0.19439652       0.15612540       0.19588206
Zn       0.74499000       1.44972000       5.34223000      -0.37206413       0.06196857       0.40224555
Zn       4.91169000       1.63482000       3.49252000       0.25429291      -0.20522047      -0.52930337
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.59791032 magmom=26.856592 free_energy=-159.60629476 stress="-0.061096003623572544 -0.014078741804843593 0.009174763961204346 -0.014078741804843593 -0.06044519045075309 0.003014958093439183 0.009174763961204346 0.003014958093439183 -0.03259418319556096" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.44459000       2.81092000       7.37530000       0.63267208       0.81331003       0.87545323
Cr       7.17752000       2.88446000       1.42341000       0.12309091       0.31541028       0.22609914
Cr       3.47167000       1.47041000       7.54617000      -0.40541073      -0.22302417       0.68437220
Cr       2.34802000       1.60016000       1.39872000      -1.09207652      -0.46451543      -1.43227960
Cr       4.83429000       1.55912000       0.00476000       1.18271370      -0.44786253       0.29640445
Cr       5.79741000       2.85439000       8.80743000       0.22408328       0.22997443       0.23815125
Cr      -1.77734000       1.30590000       4.42121000      -1.24005117      -0.89003503       0.08469223
Cr       2.89140000       0.13335000       4.53739000       0.15081495       1.22328093      -0.97836181
O       -2.57265000       1.47684000       8.22663000      -0.19052218      -0.41966561       0.23294841
O        8.48953000       1.23732000       0.64828000      -1.28782395       1.08978486      -0.58003181
O        2.19382000       0.02522000       8.37757000       0.61355397      -0.29444016       0.13801890
O        3.51191000       0.13502000       0.51941000      -0.33350679      -0.72960322       0.10214005
O       -0.08704000       1.28288000       7.04308000      -0.65481367       1.00912406       0.31955412
O        5.82004000       1.54622000       1.87208000       0.52378057      -0.84783698      -1.10943909
O        4.65405000       2.93186000       7.08875000       1.05337331       0.10691724      -0.16320379
O        1.04387000       0.07444000       1.71302000       0.31592092       0.11583108      -0.02779531
O       -2.26260000       2.77040000       5.62812000      -0.18718260       0.32349901       1.11147744
O        8.17774000       2.70648000       3.13915000      -0.34982026       1.22054056      -1.42567544
O        2.66008000       1.64384000       5.78857000       0.06281996      -0.62129243       0.94107193
O        3.09138000       1.74172000       3.14110000      -0.62154933      -1.14601373       0.19882251
Zn       5.64767000       0.07980000       5.23111000       0.28468862       0.53754637       1.85892936
Zn       0.23341000       2.87068000       3.47597000       0.72726632       0.06393109      -0.53790764
Zn       0.78808000       1.41570000       5.32879000      -0.80390311       0.11064010       0.23757684
Zn       4.92437000       1.74838000       3.58824000       1.27188173      -1.07550075      -1.29101756
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.06253925 magmom=26.8583288 free_energy=-159.07574466 stress="-0.07795958689475342 0.016731073922808298 -0.008254632216138752 0.016731073922808298 -0.05853076758364842 0.0009234993575559732 -0.008254632216138752 0.0009234993575559732 -0.04432296046396036" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.45629000       2.79352000       7.38349000       0.63499073       0.92141183       2.80258065
Cr       7.15839000       2.93116000       1.42799000       0.94241625      -0.09435075      -0.58464669
Cr       3.39567000       1.56752000       7.60653000       1.22758357      -2.06124988      -0.77393537
Cr       2.32749000       1.57589000       1.32091000      -0.84571420      -1.46065045      -0.68131699
Cr       0.76098000       1.45902000       8.81674000       1.03958527       0.17071708       0.34957150
Cr       5.74650000       2.82927000       8.82356000       1.56540682       1.26261687       0.31348258
Cr      -1.70533000       1.30829000       4.43557000      -1.78555549       0.81030701      -0.68457570
Cr       2.81093000       0.16555000       4.36776000       0.89588868      -1.35662715       0.84894249
O       -2.52186000       1.26178000       8.33956000      -1.44693266       1.09848547      -1.11746393
O        8.46659000       1.59638000       0.58921000      -1.58038812      -1.46315960      -0.11299000
O        2.27546000       2.89390000       8.39215000      -0.76243256       1.04789523      -0.05343276
O        3.41824000       0.11352000       0.46655000       0.81809406      -1.22549503       0.37808818
O       -0.16869000       1.38082000       7.03070000       0.07622001      -0.49372271      -0.28535662
O        5.90361000       1.43936000       1.70080000      -0.53421071       0.51275350       1.21338576
O        4.69931000       2.89806000       7.17548000       0.12394145       1.12903368      -1.05698887
O        1.00697000       2.92799000       1.65034000       0.33021774       0.81701405       1.31122563
O       -2.25720000       2.91185000       5.75735000      -0.92982596      -0.81902733      -2.02499356
O        8.29182000       2.76014000       2.99073000      -0.54529862       0.44605723       1.44711145
O        2.61787000       1.59252000       5.78866000       0.50087360       0.27245265      -0.24866300
O        3.19444000       1.54321000       3.04996000      -0.57410397       0.97945366       0.06846952
Zn       5.58882000       0.07784000       5.34586000       0.55961642       0.76924245       1.83856527
Zn       0.32191000       2.87527000       3.54570000       0.01722493      -0.12419981      -2.07156201
Zn       0.77890000       1.37960000       5.31411000      -0.60799003       0.31919421       1.24686815
Zn       5.01489000       1.81525000       3.62958000       0.88039280      -1.45815222      -2.12236568
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.58572666 magmom=27.1623884 free_energy=-158.60056578 stress="-0.07534766202600178 0.01724128104316425 0.008097129562109262 0.01724128104316425 -0.0841597745401329 -0.0035318804659466916 0.008097129562109262 -0.0035318804659466916 -0.06964723954983329" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.44606000       2.84589000       7.51935000      -1.78629207       0.35690531      -1.74620816
Cr       7.17022000       0.01467000       1.43032000      -0.03314491       0.45035239      -0.35873500
Cr       3.36352000       1.57630000       7.60942000       1.11376144      -0.22998034      -2.28512086
Cr       2.24763000       1.44965000       1.19771000       0.24855368      -0.92148551       1.13953897
Cr       0.81245000       1.33767000       8.79122000      -0.00523115       1.02000577       0.78164163
Cr       9.82153000       2.87114000       0.01936000      -0.55002017       0.38379837       0.13032326
Cr      -1.75594000       1.36364000       4.40224000      -1.24871385       1.91511036      -0.00929414
Cr       2.78050000       0.12466000       4.21143000       1.64689397      -1.78951407       2.31493318
O       -2.75068000       1.21950000       8.28306000       1.66069718       1.15006501      -0.72945729
O        8.23659000       1.78515000       0.44599000       1.19433206      -2.44528559       1.91045891
O        2.18349000       0.02613000       8.40997000       0.38858431      -0.05400161      -1.15948775
O        3.53243000       2.78585000       0.44022000      -0.76855487       0.50913722       0.50505351
O       -0.26321000       1.40676000       7.12959000       1.26353142      -1.01489694      -1.26684347
O        5.91562000       1.43729000       1.61854000      -0.87240727       1.25720538       2.49374219
O        4.78142000       0.10322000       7.22147000      -1.94636831       0.15945506       0.15092735
O        1.03701000       2.91233000       1.67474000       0.05461795      -0.22061551       0.68890967
O       -2.25830000       2.91772000       5.61063000      -0.04603728      -0.77089033       1.97204156
O        8.23150000       2.94954000       3.09132000       0.28866000      -1.09784079      -1.05349641
O        2.74370000       1.54390000       5.71473000      -0.86096771       0.13431474      -0.60439232
O        3.05529000       1.48095000       2.95271000       0.88389549       1.59236621      -0.45357016
Zn       5.54454000       0.12521000       5.57151000       0.92051036       0.17321277      -1.50543500
Zn       0.44338000       2.87590000       3.54171000      -1.74470516      -0.22263760      -1.60965237
Zn       0.72305000       1.35088000       5.34346000       0.46507553       0.43355015       1.64373926
Zn       5.19207000       1.81311000       3.57753000      -0.26667064      -0.76833044      -0.94961658
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.49262749 magmom=27.2785585 free_energy=-158.50443159 stress="-0.06928344059506576 0.009454284136562031 0.016987013333405396 0.009454284136562031 -0.07290083864267058 -0.015468164026526284 0.016987013333405396 -0.015468164026526284 -0.064847563789891" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.50015000       2.90950000       7.55058000       0.46033952      -1.72194653      -2.03846919
Cr       7.16914000       0.07061000       1.42874000      -0.18835235       0.29177735      -0.77498288
Cr       3.38009000       1.57115000       7.49494000      -1.54932478       1.70895877       0.31716859
Cr       2.20119000       1.29417000       1.15882000       1.72078630       1.28269134       1.30046433
Cr       0.85100000       1.29108000       8.81730000      -0.93328710       1.31513606       0.93208623
Cr       9.81735000       2.94110000       0.06472000      -1.93427290      -0.06050637      -0.18349008
Cr      -1.88977000       1.49331000       4.36810000      -0.20432757      -0.88761326       0.77890733
Cr       2.85060000       0.01221000       4.17720000       1.20541914       1.44175750       0.87318375
O       -2.82323000       1.37693000       8.14660000       1.30539296      -0.21605978       0.35166086
O        8.23320000       1.58288000       0.57480000       0.28890074       0.29302584       0.31456392
O        2.16288000       0.07296000       8.25945000       1.44793634      -0.91784540      -0.18801659
O        3.53808000       2.60958000       0.46426000      -1.74170078       1.67532103       0.17976856
O       -0.16541000       1.27413000       7.12503000      -0.36783420       0.71580659      -0.11585253
O        5.82757000       1.61316000       1.80661000       1.32390215      -0.74160497      -2.12352599
O        4.60803000       0.24371000       7.34979000       1.57240120      -2.26923584      -1.69422448
O        1.03416000       2.84212000       1.66364000      -0.30584369      -0.97100605       0.07978483
O       -2.18793000       2.85403000       5.70774000      -0.91588721       1.37180878       0.64509532
O        8.16823000       0.02507000       3.10148000       0.30640324      -0.15747627      -0.85845137
O        2.76222000       1.50507000       5.52809000      -0.35865320      -0.10546202       1.32655149
O        3.01224000       1.60835000       2.87742000       0.76572108      -1.93267258       0.06691217
Zn       5.54434000       0.18428000       5.70885000       0.90466900      -0.11732548      -1.69990670
Zn       0.48608000       2.86714000       3.48392000      -1.85293416      -0.09107265       0.06266446
Zn       0.68242000       1.34315000       5.42911000       0.58105890       0.14700366      -0.24708703
Zn       5.34841000       1.77087000       3.50537000      -1.53051265      -0.05345970       2.69519501
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.89110293 magmom=26.9369994 free_energy=-158.90271345 stress="-0.07101417998047473 -0.013566246228925128 -0.0004955834579607916 -0.013566246228925128 -0.05899782809388501 0.002452615016962305 -0.0004955834579607916 0.002452615016962305 -0.06302394593024385" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.51747000       2.87871000       7.47132000       1.16377107      -0.54271171       1.25212726
Cr       7.16060000       0.12845000       1.40287000       1.03696160      -0.87801429      -1.23536640
Cr       3.34388000       1.61592000       7.38703000       0.58752063      -2.32876193       0.68761107
Cr       2.24739000       1.22995000       1.21708000      -0.46484325       0.73368948      -0.14379287
Cr       4.87880000       1.33365000       0.02354000      -0.23557152       0.40329057      -0.45544785
Cr       9.71590000       0.03260000       0.08322000       0.03196040      -0.63881262      -0.90597889
Cr       7.84682000       1.57578000       4.38241000       0.72772579      -1.12423147       0.49182654
Cr       2.98316000       2.93215000       4.20128000       0.13513598      -0.11141137       0.48754839
O       -2.74338000       1.47760000       8.14394000      -0.38921707      -1.20587001       0.52546023
O        8.39842000       1.45070000       0.71862000      -0.12614177       1.35882447      -0.99070483
O        2.27928000       2.95563000       8.15218000      -0.98534161       1.60250293       0.88981996
O        3.34653000       2.74280000       0.47991000       0.64473896      -0.30593983       0.05718701
O       -0.12245000       1.26132000       7.19787000      -1.00736786       0.86033111      -1.06229618
O        5.92884000       1.63012000       1.61365000      -0.46858860      -0.48347829       2.27406719
O        4.63942000       0.05297000       7.28478000       0.14313611       0.85754532      -0.97803907
O        0.96454000       2.65966000       1.56284000       0.53009596       0.86821783       2.19509367
O       -2.24349000       0.04340000       5.79023000      -0.92960540       0.37907674      -2.08030556
O        8.13201000       0.00942000       3.04287000       0.14472265       0.80420955       0.90292301
O        2.73013000       1.46304000       5.53225000      -0.23581211       0.01350837       0.87768068
O        3.09005000       1.42398000       2.92027000       0.82557554       0.08551637       0.03086072
Zn       5.59375000       0.23071000       5.71104000       0.79642896      -0.05697084      -1.90592327
Zn       0.43477000       2.85442000       3.44926000      -1.10090295      -0.07071544      -0.03712233
Zn       0.67161000       1.34553000       5.47726000       0.39461343       0.05444641      -0.81242684
Zn       5.41788000       1.72722000       3.55898000      -1.21899489      -0.27424136      -0.06480163
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.48765302 magmom=26.9655661 free_energy=-158.50068385 stress="-0.07376666597530719 -0.00051663760989515 0.015983376181842736 -0.00051663760989515 -0.07753221405014277 0.011155299751581546 0.015983376181842736 0.011155299751581546 -0.058614401577716496" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.48739000       2.81607000       7.42292000      -1.50079490       1.37404691       1.00046260
Cr       7.21189000       0.13697000       1.33686000       0.30451055      -1.08065486       0.24835134
Cr       3.32438000       1.56267000       7.32734000       0.83150670      -0.80300125       2.63577156
Cr       2.27074000       1.22592000       1.30442000      -0.99957822       0.85208677      -0.22338483
Cr       4.83140000       1.41245000       0.04820000      -0.11736558       0.59944842      -0.20256039
Cr       9.62590000       0.03988000       0.05584000       3.71954342      -0.54519799      -0.81854182
Cr       7.76690000       1.61041000       4.40649000       1.65067307       1.35729134      -1.38943131
Cr       3.12334000       2.88530000       4.27103000      -0.83283032      -1.59592809       1.10044905
O       -2.74021000       1.35346000       8.27148000      -0.10241663      -0.23367677      -0.23629649
O        8.56675000       1.53966000       0.65207000      -2.57551294      -0.00349687       0.21734167
O        2.18157000       0.14037000       8.24328000       1.08860405      -0.59750886      -0.37653062
O        3.36005000       2.83650000       0.46634000       0.44961572      -1.34343331       0.17103251
O       -0.23798000       1.39620000       7.22341000       0.54728511      -0.85792707      -1.83738752
O        5.96170000       1.54058000       1.61298000       0.04019127       1.02467092       2.13956984
O        4.70703000       2.90291000       7.13864000      -0.80375257       1.24964287       0.22346572
O        0.95544000       2.65702000       1.68646000       0.41563576       0.94979962      -0.06002211
O       -2.34390000       0.21799000       5.59730000       1.58831343      -2.00629377       3.31692331
O        8.07517000       0.12650000       3.16016000       0.15470979      -0.04733939      -1.62219565
O        2.68477000       1.41740000       5.62713000      -0.63284625      -0.04972849      -1.30385976
O        3.29731000       1.24458000       2.98741000       0.36440992       2.02728411      -0.94648758
Zn       5.67464000       0.27611000       5.58692000      -1.26713386      -0.19590046      -0.80695632
Zn       0.32354000       2.83833000       3.43980000      -0.79979620       0.11861661       1.02434315
Zn       0.67487000       1.35247000       5.46074000      -0.09242503       0.04519297      -0.59082627
Zn       5.42194000       1.67126000       3.65003000      -1.43054629      -0.23799336      -1.66323009
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.64169118 magmom=27.103068 free_energy=-158.65754429 stress="-0.07770121372626136 0.009107390640061948 0.014269906902388874 0.009107390640061948 -0.07700538634647888 0.003980947629116722 0.014269906902388874 0.003980947629116722 -0.04898054704531612" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.52165000       2.82640000       7.43681000       1.07177307       0.16384098       3.52426880
Cr       7.27477000       0.09478000       1.29380000      -2.48492091       0.45663606       1.17226978
Cr       3.34781000       1.44718000       7.38444000       0.05822854       1.45377587       0.90509191
Cr       2.24188000       1.27936000       1.39993000       1.83330068       1.15533036      -0.49485912
Cr       4.79464000       1.52199000       0.05016000       2.30964182      -1.46055493      -0.05017403
Cr       5.66813000       0.00920000       8.83831000       0.44359122      -1.16023594       0.47263476
Cr       7.77507000       1.69486000       4.37191000       1.06523091      -0.47140351       0.62034275
Cr       3.22322000       2.77290000       4.38748000      -1.15782236       1.46735706      -1.23036502
O       -2.76174000       1.16709000       8.40143000       1.66019231       1.81316105      -1.08378580
O        8.36827000       1.60677000       0.52555000      -0.39593467      -0.25396586      -0.40209426
O        2.15743000       0.20758000       8.35705000       0.42247832      -1.30677338      -0.56181872
O        3.51656000       2.76591000       0.46986000      -2.84556952       1.69710725       0.89310237
O       -0.27417000       1.40206000       7.04894000       0.51221605      -0.58248863       0.81925300
O        5.97653000       1.58079000       1.87109000       0.77381656       0.29787722      -1.65640446
O        4.61961000       0.05415000       7.11974000       0.66514481      -0.42392747      -1.08703418
O        1.02693000       2.84713000       1.75046000      -0.79003093      -1.31518138       0.49353145
O       -2.13725000       0.10807000       5.78952000      -2.16476161       0.74125662      -2.86776014
O        8.00187000       0.23773000       3.08955000       0.99400224      -0.73925260      -0.30818823
O        2.63303000       1.35059000       5.55457000       0.02335820      -0.51683385       1.53018165
O        3.51650000       1.37021000       3.01432000      -1.52989750      -0.60251155      -0.04764190
Zn       5.71166000       0.31040000       5.39213000       0.06358972      -1.23189435       2.57153960
Zn       0.16132000       2.82538000       3.49322000       0.02030335       0.29317854      -0.12987483
Zn       0.66739000       1.36358000       5.38843000      -0.04830589      -0.00751280      -0.57029519
Zn       5.35760000       1.60316000       3.67726000      -0.49962441       0.53301522      -2.51192019
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.97225093 magmom=26.8744797 free_energy=-158.9844476 stress="-0.07665128939946644 0.006905755362024567 -0.0005204528509370195 0.006905755362024567 -0.08090960640486211 -0.003623216794351566 -0.0005204528509370195 -0.003623216794351566 -0.05148660113939918" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.51323000       2.86632000       7.58415000       1.31843105      -0.76386111      -1.33623462
Cr       7.20868000       0.07848000       1.31689000       0.31261677       1.53486277      -1.49548455
Cr       3.37686000       1.40344000       7.48116000      -0.27189985       1.48041932      -1.15100822
Cr       2.28408000       1.39198000       1.48683000      -0.55823610      -0.07853338      -1.08396007
Cr       4.86290000       1.57036000       0.05175000      -0.23913367      -0.82899468      -0.05022356
Cr       5.81207000       2.89017000       8.77998000      -1.49028432      -0.10118097       0.47666705
Cr       7.84965000       1.74836000       4.34672000      -0.38576680      -3.03577115      -0.15459627
Cr       3.23013000       2.73529000       4.44644000      -1.77519525       1.57047689       0.28662539
O       -2.62145000       1.28676000       8.38341000      -0.15999910       0.77370684      -0.28253299
O        8.17241000       1.59500000       0.34663000       2.22640995       0.11858517       1.94767231
O        2.15368000       0.06917000       8.39779000      -0.00630515       0.23469321      -0.92815869
O        3.36738000       2.88839000       0.57035000       1.01055799      -0.34772827       0.28865661
O       -0.21069000       1.29506000       7.11581000       0.25370021       0.88807259       0.42445936
O        6.07232000       1.66288000       1.77339000      -2.19229689      -1.47776846       0.74725287
O        4.67996000       0.09021000       7.05634000       0.80331218      -1.08288888      -0.40108584
O        0.99358000       2.85692000       1.75178000      -0.28457281      -0.07456811       0.94233139
O       -2.17188000       0.06130000       5.68570000      -0.67738686       1.76180809       1.46220235
O        8.04131000       0.20204000       3.00619000       0.38889104       0.38605515       0.53052837
O        2.69940000       1.24314000       5.66087000      -0.82365479       0.47917046       0.23847997
O        3.37318000       1.41846000       3.07556000      -0.17551787      -1.32063009      -0.27733152
Zn       5.73504000       0.27924000       5.30470000       0.00672805      -1.02560835       2.46235916
Zn       0.00979000       2.82735000       3.55805000       1.85078865       0.57704341      -1.63737643
Zn       0.65576000       1.37474000       5.27767000       0.63058032      -0.16639370       1.34718398
Zn       5.27614000       1.56689000       3.58855000       0.23823323       0.49903324      -2.35642604
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.75171286 magmom=26.8593287 free_energy=-158.76330039 stress="-0.07053633163962345 0.000247919732970304 -0.007983045816517759 0.000247919732970304 -0.06453228777509822 0.007793536054573791 -0.007983045816517759 0.007793536054573791 -0.062343318460186585" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.41590000       2.88530000       7.66470000       0.55787475       1.22874445      -1.89195404
Cr       7.14230000       0.12625000       1.29748000       1.56713346      -0.80635556      -0.64203410
Cr       3.40565000       1.43893000       7.51072000       2.06134615       0.00809266       0.09265445
Cr       2.29442000       1.50440000       1.51660000      -1.74041614      -1.13316401      -1.11926628
Cr       4.92563000       1.55599000       0.03825000      -1.51345253      -0.93473779       0.16733118
Cr      -3.99284000       2.80571000       8.75437000      -1.43122915       1.61731981       1.24968056
Cr      -1.97375000       1.65915000       4.34026000      -1.32693240      -0.00192929       0.86886197
Cr       3.11859000       2.77977000       4.50011000      -0.77030560      -0.62365030       0.14336580
O       -2.59907000       1.52974000       8.34084000       0.06054252      -2.04632842       0.31844028
O        8.41079000       1.58549000       0.45284000      -0.90154212      -0.68637711       0.57730667
O        2.13031000       2.93205000       8.31332000       1.40373948       0.87476298      -0.38200576
O        3.39360000       0.01229000       0.69821000       0.96997559      -0.22813165      -0.16439489
O       -0.12623000       1.35905000       7.33234000      -0.73524213       0.66904647      -2.66175916
O        5.88765000       1.55255000       1.65025000       0.81462971       0.50793198       1.42963419
O        4.88411000       2.89279000       7.06524000      -1.36182544       0.17665432       0.00609131
O        0.89739000       2.82849000       1.78698000       0.61045508       0.95637338       0.07531318
O       -2.26347000       0.23263000       5.66913000       1.33862242      -0.93859130       1.32484744
O        8.03469000       0.18388000       3.00507000      -0.67434184      -0.06359241      -0.22397798
O        2.73345000       1.24880000       5.77407000      -1.25961909       0.76325844      -0.56424901
O        3.10573000       1.27566000       3.18448000       0.99125833       0.68802978       0.17088252
Zn       5.74275000       0.19240000       5.32593000      -1.07706561      -0.31593008       0.17482945
Zn      -0.03257000       2.85575000       3.55536000       2.19942957       0.45305550      -1.61887018
Zn       0.67131000       1.37931000       5.22151000       0.72523825      -0.07533413       2.01449630
Zn       5.21253000       1.56336000       3.41408000      -0.50827325      -0.08914770       0.65477609
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.17873369 magmom=26.8915424 free_energy=-159.191476 stress="-0.043788308841361916 0.0008451585689247377 0.0012335609971721791 0.0008451585689247377 -0.06443032854171579 0.009462056119899163 0.0012335609971721791 0.009462056119899163 -0.05057800234254923" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.29997000       0.00336000       7.62450000      -1.54447814       1.15720246      -0.36751397
Cr       7.17014000       0.13987000       1.25067000       0.80442793      -1.45491866       0.24607719
Cr       3.53034000       1.46827000       7.51183000      -0.08558435      -1.00077307       0.28045810
Cr       2.21165000       1.54222000       1.49218000       1.20025366      -1.21552674      -0.23648544
Cr       4.91054000       1.49083000       0.01201000      -0.30450318       0.16676512      -0.96529446
Cr      -4.01777000       2.80440000       8.79993000       0.04496673       1.64633563       1.57542026
Cr       7.84604000       1.54922000       4.38368000      -0.35840107       1.55135329       0.85706269
Cr       2.94389000       2.80510000       4.55970000       0.15352251       0.55135515      -0.31098572
O       -2.63722000       1.48207000       8.39101000       1.20204558      -0.42724320      -0.14693901
O        8.58869000       1.48816000       0.65971000      -1.35512320      -0.30197291      -0.99059898
O        2.29961000       0.02072000       8.21035000       0.34276594      -0.25852712       0.50071456
O        3.59900000       0.02401000       0.75656000      -1.37553012      -0.00204834      -0.58677615
O       -0.12722000       1.55134000       7.18391000       0.54909475      -0.91792808      -0.93973337
O        5.83135000       1.48153000       1.63312000       1.78607071       0.76902261       0.20520688
O        4.87082000       2.77597000       7.16883000      -0.24746324       1.39858049      -1.53068092
O        0.94282000       0.00956000       1.74554000      -0.07502077       0.32871157       0.34592769
O       -2.08571000       0.23906000       5.84058000      -0.97413598      -1.49508644      -0.60281576
O        7.85147000       0.14190000       3.03239000       0.89528199      -0.85053806       0.69566106
O        2.65759000       1.39162000       5.79270000      -0.18587704      -0.76471970       1.23082179
O        2.99597000       1.29509000       3.31001000       0.67092367       1.05458362      -1.98853193
Zn       5.69857000       0.08909000       5.35368000       0.06505963      -0.14238185      -0.01430781
Zn       0.03814000       2.90336000       3.48293000       0.14715896       0.13802833      -0.66652264
Zn       0.71481000       1.38304000       5.25724000      -0.44578124       0.20536402       1.09119279
Zn       5.12841000       1.56247000       3.30288000      -0.90967371      -0.13563811       2.31864317
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.08911715 magmom=26.8832059 free_energy=-159.1017612 stress="-0.06462951929625362 -0.01291504027169487 0.0013632001313996455 -0.01291504027169487 -0.07971893777617654 0.0019299928171814201 0.0013632001313996455 0.0019299928171814201 -0.04987020942803662" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.26325000       0.13351000       7.54051000      -1.14846186      -1.20352675       0.49136725
Cr       7.24852000       0.06706000       1.24022000       0.09874705      -1.08441847       1.68646396
Cr       3.65268000       1.44198000       7.51465000      -1.19884562       0.25260107       1.03910875
Cr       2.18640000       1.52232000       1.45909000       2.77027028       1.06202302      -1.42661839
Cr       0.83046000       1.43882000       8.80525000       1.96576343       0.97485038      -0.27270695
Cr       0.00678000       2.89207000       0.06019000       0.93035041       0.04221262      -1.28012209
Cr       7.77665000       1.50042000       4.47441000       0.27686354      -0.76695554       0.57886758
Cr       2.77748000       2.85760000       4.59266000       0.92657601       1.51588932      -0.67739426
O       -2.53815000       1.37340000       8.44470000      -0.21155939       1.28539386      -0.90085365
O        8.55443000       1.37022000       0.65294000      -0.10259302       1.38655251      -0.66886654
O        2.47163000       0.03491000       8.25342000      -0.52452434      -0.57956775      -0.06259829
O        3.65696000       0.02080000       0.63635000      -1.49240703      -0.20596399       0.00515350
O       -0.08377000       1.60529000       6.99782000      -0.11484031      -0.21579177       1.62146321
O        6.05116000       1.55000000       1.55111000      -1.58311211      -0.40279658       1.33364245
O        4.83474000       2.91481000       7.14059000       1.16200520       0.05586085      -0.36620209
O        0.99922000       0.13586000       1.70385000      -1.07754542      -1.84673348       1.30958722
O       -2.04168000       2.95361000       5.82877000      -1.55391027       0.48265440      -0.71523840
O        7.78408000       2.94858000       3.19728000       1.19132167       0.55769567      -1.39356648
O        2.64392000       1.43456000       5.93068000      -0.10290273      -0.48236130      -1.15070500
O        2.98987000       1.50936000       3.18311000       0.69178924      -0.82452984       0.79186846
Zn       5.64916000       2.94482000       5.36115000       0.11107304       0.09139501      -0.38760590
Zn       0.11762000       2.95384000       3.39491000      -0.76222953      -0.04848142       0.91380633
Zn       0.73508000       1.39641000       5.32636000      -0.71561638       0.10993425      -0.72517804
Zn       5.01004000       1.55620000       3.32255000       0.46378812      -0.15593606       0.25632739
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.39689544 magmom=26.9148876 free_energy=-159.40820828 stress="-0.05740117260859734 0.005221301741266802 -0.011318592878321447 0.005221301741266802 -0.06689666608446869 -0.016228553401944637 -0.011318592878321447 -0.016228553401944637 -0.07313667906444088" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.31504000       0.19037000       7.45355000      -1.46471050      -2.06405539       0.92029572
Cr       7.32615000       2.90621000       1.33566000      -1.23198251       0.76004590       0.35952501
Cr       3.69480000       1.42821000       7.53762000      -1.07598674       1.19843577      -0.32562404
Cr       2.28963000       1.53746000       1.38186000       0.78690975      -0.62713976      -0.87876959
Cr       0.91201000       1.44529000       8.75749000       1.91222384       0.43161898       1.93193506
Cr       0.03212000       0.03665000       0.10453000       1.16323524      -0.45584870      -2.26636904
Cr       7.73180000       1.40621000       4.55510000       0.54705253      -0.73150404      -2.54302749
Cr       2.68446000       0.01914000       4.57707000       1.54512459      -0.56720870      -1.36725976
O       -2.55868000       1.46818000       8.38308000      -0.37794703       0.64110322      -0.26451423
O        8.56202000       1.46443000       0.48885000      -0.28621846       0.26836938       1.42157052
O        2.49450000       2.92750000       8.32846000      -0.11982276       0.16272893      -0.58632397
O        3.58351000       2.95498000       0.43207000      -0.48330820       0.38467099       1.26523168
O       -0.06106000       1.59982000       7.17353000      -0.40881652       0.39628331      -2.74593142
O        6.00643000       1.52066000       1.62523000      -0.34410962      -0.91199540       0.93270174
O        5.00318000       0.09814000       7.15701000      -0.47778193      -1.30287668      -0.25556765
O        0.96075000       2.93548000       1.74244000       1.13667636       0.48248576       0.26639138
O       -2.23642000       2.84816000       5.74308000      -0.17895294       1.10475221       2.14999835
O        7.91392000       2.87887000       3.19515000       1.14146108       0.21109887      -0.34256336
O        2.70715000       1.41327000       5.86589000      -0.34149656       1.06632276       0.43353988
O        3.01965000       1.59590000       3.17565000      -0.38249372      -0.72284231       0.10296114
Zn       5.60059000       2.84982000       5.32862000      -0.30377432       0.32434155      -0.24224502
Zn       0.14981000       0.03691000       3.38307000      -1.20754069      -0.16967777       1.84339421
Zn       0.71170000       1.41786000       5.34721000      -0.91197565       0.34482071       0.21098154
Zn       4.92054000       1.54180000       3.38483000       1.36423475      -0.22392963      -0.02033065
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.26599847 magmom=26.857729 free_energy=-159.27811574 stress="-0.052055434162031185 0.00467689692429695 -0.008822127084180207 0.00467689692429695 -0.051998378336341786 -0.00805026288147919 -0.008822127084180207 -0.00805026288147919 -0.05531698525581182" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.43796000       0.13532000       7.40926000       1.34662546      -0.23718942       2.06545621
Cr       7.32803000       2.81541000       1.47329000      -1.43828049       0.76915772      -1.32362624
Cr       3.68319000       1.48185000       7.53211000       0.02021284       0.25599571      -0.11850494
Cr       2.44404000       1.52564000       1.26618000      -1.22106969      -0.64677211       0.72007456
Cr       1.08471000       1.48680000       8.80367000      -1.90009926      -0.45861827       0.13634425
Cr       0.12236000       0.12661000       0.02995000      -0.45910502      -0.22107750       0.75765935
Cr       7.72333000       1.27429000       4.51243000       0.32206552       2.19112511      -0.59726167
Cr       2.69473000       0.11839000       4.49247000       0.77839413      -1.11661135      -0.23862036
O       -2.68377000       1.65722000       8.30351000       1.18918545      -0.89888298      -0.02309397
O        8.61746000       1.62147000       0.50546000       0.44183449      -1.02864882       0.49230585
O        2.42743000       2.89354000       8.34335000       1.04260339       0.48458079      -0.21169783
O        3.50356000       0.03758000       0.40732000       0.60094261       0.49197602       0.58211175
O       -0.10399000       1.62156000       7.11995000      -0.45565400      -0.18638561      -0.38296541
O        5.87785000       1.30228000       1.78851000       0.93471600       0.01942861      -0.05500273
O        5.05042000       0.01650000       7.21059000      -1.94938236       0.08273942      -1.52446994
O        1.11644000       2.84962000       1.72803000      -0.19056474       1.66813763       0.33824167
O       -2.43935000       2.93372000       5.88104000      -0.06659734      -1.21513358      -1.75137300
O        8.17174000       2.85787000       3.15578000      -1.00553110      -0.67915110       0.86537103
O        2.76045000       1.56728000       5.78124000      -0.49965667       0.08718554       0.98822151
O        2.92186000       1.54364000       3.19478000       0.78975644       0.40879053      -1.26542081
Zn       5.52902000       2.77028000       5.26913000      -0.31597285       0.67061343       1.00680428
Zn       0.13528000       0.07238000       3.47759000       1.53338505      -0.30994741      -0.32822067
Zn       0.63839000       1.45817000       5.35220000       0.13988066       0.39040248       0.39645864
Zn       4.89493000       1.51119000       3.46402000       0.36231149      -0.52171482      -0.52879154
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.49084914 magmom=26.8557656 free_energy=-158.50744137 stress="-0.05978371311658077 -0.0006045420507486661 0.013353351498361846 -0.0006045420507486661 -0.08630774381226074 0.0036721447146459323 0.013353351498361846 0.0036721447146459323 -0.045722345438683365" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.49531000       0.05501000       7.44830000       1.67524624       1.10283920      -0.96064610
Cr       7.25864000       2.75788000       1.55021000       1.14931625      -0.30339987      -1.78546021
Cr       3.66650000       1.54957000       7.50486000      -1.88508453      -1.16565636       1.32024506
Cr       2.51183000       1.49604000       1.20637000      -1.48992538       1.91952387       1.16334908
Cr       5.20738000       1.50313000       0.01127000      -2.76337735      -0.31733000      -0.75152137
Cr      -3.87134000       0.18586000       8.82860000      -2.37682070      -0.74998524       1.29255293
Cr       7.74093000       1.25369000       4.43993000      -0.31932629       1.26513246       0.82072427
Cr       2.76745000       0.15107000       4.39336000      -0.04812148      -0.36108250       0.91089709
O       -2.62043000       1.67868000       8.26201000       0.19235143      -1.10259444       0.02041182
O        8.70211000       1.62133000       0.63135000      -0.06719813      -0.61361918      -0.82442338
O        2.42698000       2.94615000       8.39167000       0.98887095      -0.39780939      -0.14060893
O        3.63210000       0.13270000       0.47099000       0.56808491      -0.71081207      -0.69058350
O       -0.22364000       1.60097000       7.08058000       0.29821320      -0.41689870       0.32088171
O        5.95548000       1.13951000       1.82229000      -0.41340177       1.58618680       0.84451248
O        4.76978000       2.94344000       7.11279000       2.26834789       1.60333472      -0.39279142
O        1.27467000       0.10624000       1.67413000      -1.34876746      -0.42018124      -0.05980530
O       -2.51732000       2.85137000       5.73434000       0.67565346      -0.80875316       0.91042138
O        8.13173000       2.74022000       3.22926000       0.40647465       0.16354178      -0.53578094
O        2.73832000       1.72686000       5.80538000      -0.92218380      -1.16301493      -0.52238100
O        2.90904000       1.54381000       3.06120000       1.54985511       0.73143475       0.45023494
Zn       5.43923000       2.73122000       5.24685000       0.25603777       0.91929391       1.38950443
Zn       0.19324000       0.09274000       3.57353000       0.49168112      -0.35746758      -1.86233432
Zn       0.56352000       1.51910000       5.36200000       0.95899877       0.33586180       0.78762754
Zn       4.89751000       1.44699000       3.52421000       0.15507514      -0.73854465      -1.70502626
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.82385107 magmom=26.8341686 free_energy=-157.83518352 stress="-0.07011955454942562 0.00022323662407544727 0.012391237421806225 0.00022323662407544727 -0.09772450628559316 -0.003227527104607218 0.012391237421806225 -0.003227527104607218 -0.06799255126791574" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.45412000       0.00811000       7.43556000       0.19266372      -0.11188463      -0.57960516
Cr       7.23587000       2.67778000       1.54264000       1.01773136       1.52694861      -1.79776996
Cr       3.55934000       1.59124000       7.51681000      -0.15297786       0.55435678      -0.04515013
Cr       2.49166000       1.57423000       1.22201000       0.30047500       1.36123341      -0.14955324
Cr       5.10709000       1.48751000       0.04310000       0.38332012       0.74840966      -1.05755848
Cr      -3.93448000       0.19022000       8.84226000      -0.94642937      -1.23945404      -0.69974369
Cr       7.74791000       1.28905000       4.41676000      -0.19663311      -2.49562069       0.49437995
Cr       2.85429000       0.15405000       4.33847000      -0.80858814       0.31039325       1.04861373
O       -2.52129000       1.49825000       8.27163000      -0.84356949       0.65269670      -0.18219876
O        8.78185000       1.55857000       0.58471000      -1.12762346       0.89767768      -0.57550709
O        2.49785000       0.02611000       8.48249000      -0.41087341      -0.38225830      -0.75714906
O        3.92037000       0.10082000       0.43819000      -2.82991958      -1.18871350       1.08339371
O       -0.26057000       1.49352000       7.19370000       1.84224629       0.17350069      -1.29074772
O        6.03820000       1.26608000       1.83232000      -0.79854357      -0.50153227       0.33479861
O        4.73948000       0.19204000       7.02342000       0.79838563      -1.19945462       1.05390103
O        1.18031000       0.28258000       1.55335000      -0.58804681      -1.74252119       2.20377406
O       -2.37744000       2.65908000       5.65474000      -0.43361216       1.92020415       2.18798028
O        7.97971000       2.68711000       3.19881000       1.82485785       1.36487784      -0.12551099
O        2.57339000       1.66013000       5.71312000       0.05575208      -0.34159631       0.58966592
O        3.14613000       1.67918000       3.01131000      -0.62649505      -0.46952691       0.02932662
Zn       5.34963000       2.74222000       5.28358000       1.46002497       0.30560598       0.41954232
Zn       0.31412000       0.10094000       3.59987000      -0.72901939      -0.01248763      -2.10295030
Zn       0.52018000       1.60873000       5.40374000       0.72345769      -0.15352704       0.86038044
Zn       4.92448000       1.32391000       3.51737000       1.89341667       0.02267236      -0.94231209
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.56125327 magmom=26.922636 free_energy=-157.57872933 stress="-0.0670358027109217 -0.0055993506792781185 0.00916307016305702 -0.0055993506792781185 -0.06943846820985893 -0.00880940314367618 0.00916307016305702 -0.00880940314367618 -0.08595663407648196" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.36414000       2.91433000       7.38076000       0.83341150      -0.33081431       3.08044014
Cr       7.28423000       2.66190000       1.43610000       0.38928619       2.49748111       0.43335871
Cr       3.41656000       1.65199000       7.51861000       1.68812961      -0.78550589      -1.41234958
Cr       2.44494000       1.75268000       1.25553000      -2.34058748      -2.16544860       1.01706783
Cr       4.98341000       1.47323000       0.03338000       1.87532909      -1.12120779       0.71273456
Cr       5.78752000       0.12761000       8.84348000       2.05237147       0.53417227      -0.19355340
Cr       7.74547000       1.24259000       4.44689000       0.26458659       1.14667653       0.55649932
Cr       2.90432000       0.15422000       4.34515000      -0.79083539      -0.38816390       0.31624736
O       -2.51998000       1.36554000       8.29361000       0.12534654       1.03272049      -0.23352465
O        8.66582000       1.65881000       0.37937000      -1.55175899      -0.73498522       1.24462190
O        2.41942000       0.04154000       8.47624000      -1.34436869       0.44096690      -0.65547445
O        3.80552000       2.86037000       0.56433000      -1.24213626       2.00266690      -0.47393238
O        0.00312000       1.37554000       7.21155000      -1.36869067       0.23825843      -0.30312831
O        5.97746000       1.38593000       1.79178000      -0.05620345      -1.29657242      -0.09366023
O        4.86399000       0.29801000       7.16439000      -1.07294671      -0.70431937      -1.42768818
O        0.98210000       0.14036000       1.70313000       1.27454355       0.11589173      -0.31179812
O       -2.22110000       2.71471000       5.81976000      -1.56637998       0.13401533      -2.07120462
O        8.06912000       2.83989000       3.15521000       0.63179570      -1.26729784      -0.24205375
O        2.45611000       1.50799000       5.63399000       1.23436537       1.32287945       1.45702131
O        3.25982000       1.76102000       2.99643000      -0.43033879      -1.06071963       0.12993119
Zn       5.30963000       2.77896000       5.35416000       1.28124114      -0.16385143       0.81966786
Zn       0.43588000       0.11160000       3.52880000      -1.48508013       0.02667362      -0.40372002
Zn       0.50219000       1.71228000       5.47910000       0.71969056      -0.23500103      -1.70694544
Zn       5.05995000       1.16456000       3.46343000       0.87922923       0.76148467      -0.23855705
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.1056522 magmom=26.8839263 free_energy=-158.11278238 stress="-0.06016284527474239 0.021538555332787937 0.008506450676576995 0.021538555332787937 -0.06529355523098643 -0.0015026855521071403 0.008506450676576995 -0.0015026855521071403 -0.08560821152259321" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.26190000       2.84607000       7.44804000      -2.29137872       0.22538815       1.16241057
Cr       7.32587000       2.78378000       1.36920000      -1.81214834       1.96230775       1.17752760
Cr       3.36884000       1.67432000       7.44917000       0.87258665      -0.36060892       0.52508273
Cr       2.28436000       1.79657000       1.34666000       1.43577897      -4.79411867      -0.85574412
Cr       4.94948000       1.41879000       0.06238000      -0.42956909       0.65701590       0.62368049
Cr       5.74834000       0.09084000       8.83824000       1.54776677       0.39183293      -0.52828320
Cr       7.77150000       1.24816000       4.49532000       0.72574320       2.09633887      -1.70194090
Cr       2.90299000       0.12903000       4.38245000      -0.09804240      -0.00460490       0.28300050
O       -2.50668000       1.40800000       8.28048000       0.07770187       0.19808905      -0.20508006
O        8.36743000       1.68371000       0.34052000       0.92358341      -1.87420573       0.95958913
O        2.15222000       0.07247000       8.33712000       1.10633998      -0.78489789      -0.29607233
O        3.55051000       2.95200000       0.56484000       0.97547606       0.58712234      -0.66813824
O        0.04388000       1.32336000       7.23874000      -1.06749084       0.56452513      -1.50775862
O        5.95455000       1.30435000       1.66730000       1.13097674       0.59926184       1.61497284
O        4.76152000       0.24410000       7.17182000      -1.10226650      -0.34666152      -0.92590583
O        1.00476000       0.01916000       1.68355000      -1.45257302       2.67473222       0.09347891
O       -2.28079000       2.83147000       5.72705000      -0.27404115      -1.47007316       1.80894529
O        8.21756000       2.81879000       3.14747000      -0.23773926      -0.50376215      -0.71000771
O        2.61139000       1.57540000       5.73046000      -0.47798669       0.47245838      -0.82808283
O        3.17770000       1.65786000       3.04067000       0.32034857      -0.43644455       0.41331008
Zn       5.33365000       2.80496000       5.43505000       1.45791204      -0.28517915      -0.46110438
Zn       0.48402000       0.12790000       3.46402000      -1.90387263       0.08184579       0.93740568
Zn       0.51439000       1.79257000       5.46866000       1.14704122      -0.51134136      -1.02412414
Zn       5.23838000       1.04927000       3.41672000      -0.57414684       0.86097966       0.11283856
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.49502368 magmom=26.9362777 free_energy=-158.50999636 stress="-0.060591448483081005 -0.008025510273380217 0.013770003071811147 -0.008025510273380217 -0.08231320143352826 0.01928582617475178 0.013770003071811147 0.01928582617475178 -0.0626751219100051" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.28647000       2.80936000       7.55103000      -2.99650422       1.59178765      -1.21121048
Cr       7.28722000       2.95983000       1.37753000       1.45450105      -1.86054293      -1.00973150
Cr       3.37217000       1.66005000       7.41743000      -0.90279003      -1.57923826       1.76789684
Cr       2.18762000       1.61621000       1.40493000       1.52668001       0.70125376      -1.38088206
Cr       4.92415000       1.40132000       0.10436000       0.15324586       1.29175575      -1.31467098
Cr       5.77838000       0.09207000       8.79373000      -1.07536423      -0.22924518      -1.91121064
Cr      -2.02791000       1.33817000       4.47490000       0.27958433      -0.85462230      -0.59811722
Cr       2.89750000       0.09853000       4.42133000       0.40269857       0.85940599      -0.64777260
O       -2.56447000       1.51260000       8.28331000       0.05690068       0.12422803       0.16117493
O        8.33588000       1.44417000       0.46917000      -0.00494747       0.46580474       0.21040459
O        2.08052000       2.94443000       8.20616000       0.83964680      -0.02615172       0.75078614
O        3.51083000       0.14217000       0.47492000      -0.20433070      -1.41943575       2.10468342
O       -0.11191000       1.37453000       7.15177000       0.94018938       0.02942770      -0.34066968
O        6.07395000       1.35993000       1.71403000      -1.35732156       1.49308860       0.53851119
O        4.53877000       0.12791000       7.12796000       1.85830695       0.24341118      -0.40062812
O        0.91546000       0.24112000       1.54042000       0.51149410      -1.23739658       3.01339902
O       -2.36895000       2.76791000       5.76900000       0.26346242       0.49775482       0.70452829
O        8.24077000       2.74195000       3.08234000      -0.19305411       0.92694640       0.27058989
O        2.70239000       1.70543000       5.66611000      -1.19039129      -1.80171441       0.95066698
O        3.10286000       1.51240000       3.15880000       0.37826774       0.85851841      -1.68804597
Zn       5.42003000       2.81047000       5.46408000       1.20115318      -0.23237131      -0.58968697
Zn       0.44081000       0.14994000       3.46607000      -1.42934789       0.24122084      -0.57779706
Zn       0.56575000       1.83179000       5.39917000       0.79162921      -0.74927985       0.19875321
Zn       5.36332000       0.99598000       3.40282000      -1.30370878       0.66539440       0.99902879
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.3300002 magmom=26.9383623 free_energy=-159.3458898 stress="-0.05327425498031584 -0.016168051195919686 0.012571225730371113 -0.016168051195919686 -0.0581961177248006 0.013961888451992572 0.012571225730371113 0.013961888451992572 -0.04950431959891947" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.45554000       2.86044000       7.56949000       0.90876653       1.37693941      -0.24160415
Cr       7.29843000       0.07023000       1.37233000      -0.41083108      -1.08135256      -0.18454955
Cr       3.34573000       1.56467000       7.47231000       0.49011929      -1.32374459       0.34311347
Cr       2.21020000       1.46889000       1.39806000       0.33594712       1.70326540      -0.70053133
Cr       4.90080000       1.44836000       0.06650000      -0.64142656       0.21424414      -0.16927417
Cr       5.76561000       0.09531000       8.68869000       0.02453234      -0.37989063       1.93408690
Cr      -1.95490000       1.39470000       4.42567000      -0.21833513      -0.75463261       0.97994233
Cr       2.91552000       0.09833000       4.40828000       0.29489795      -0.73680785      -0.73430781
O       -2.71034000       1.61019000       8.35195000       0.62152215      -0.86274712      -0.27329668
O        8.44695000       1.32804000       0.56183000      -0.60105622       2.12364876      -0.88860840
O        2.14580000       2.86780000       8.27215000       0.66613821       1.06408977       0.42304786
O        3.49760000       0.03433000       0.66249000      -0.57241722       0.00467567      -0.62083819
O       -0.15570000       1.45656000       7.13407000      -0.25579073      -0.18822988       0.23083105
O        6.00242000       1.62064000       1.74501000      -0.09367283      -1.30745760       0.23465573
O        4.62106000       0.04603000       7.13682000      -0.03832594      -0.18418580      -1.30516336
O        0.81193000       0.24568000       1.69929000       0.90806440      -1.56675043      -0.95890999
O       -2.33040000       2.76582000       5.86403000      -0.10285939       0.72113890      -1.04194312
O        8.15559000       2.84454000       3.10257000      -0.06340194       0.67392469       0.09878096
O        2.60963000       1.55896000       5.68587000      -0.11785778       0.30258676       0.74920929
O        3.07994000       1.51776000       3.07013000       0.79302798       0.29327870       0.69803415
Zn       5.55599000       2.79834000       5.43796000       0.34211324      -0.35636260       0.17658716
Zn       0.33578000       0.18394000       3.46615000      -0.96995113       0.12896187       0.33562752
Zn       0.63826000       1.82551000       5.33220000      -0.02699647      -0.79128361       1.07845406
Zn       5.41372000       0.98619000       3.45313000      -1.27220681       0.92669121      -0.16334372
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.17471187 magmom=26.8629568 free_energy=-159.18397562 stress="-0.04536504853235717 -0.00546202389074332 0.0007979022121554104 -0.00546202389074332 -0.055994555366314334 -0.005096602218501178 0.0007979022121554104 -0.005096602218501178 -0.0579938848462318" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.58989000       0.02538000       7.54761000       2.05706926      -0.09002776       0.67154306
Cr       7.29184000       0.07590000       1.36862000      -0.89875699       0.34297928      -0.15386799
Cr       3.34099000       1.39437000       7.54358000       1.84135835       0.91285936      -0.50694566
Cr       2.26173000       1.41844000       1.37345000      -0.93645256       0.23092592       0.59915949
Cr       4.85483000       1.52105000       0.00857000       0.14422291      -0.24721423       1.23442371
Cr       5.74172000       0.08340000       8.69674000      -0.44927687      -0.53893930       2.03810960
Cr      -1.90167000       1.42925000       4.42845000      -0.58339212       1.97088672       1.71117612
Cr       2.94719000       0.07271000       4.34439000      -0.09251592      -0.51793446       1.30652170
O       -2.82312000       1.54801000       8.38791000       1.30308380      -0.54020838      -1.35856712
O        8.50296000       1.56006000       0.45408000      -0.71732214      -0.36963040       0.31622839
O        2.27059000       0.00911000       8.45785000       0.15916886       0.14480208      -1.26390127
O        3.44197000       2.86138000       0.71497000      -0.48702390       0.74779569      -1.14990495
O       -0.24873000       1.51016000       7.25049000      -0.68840849      -0.03970028      -1.61968316
O        5.89696000       1.67750000       1.70139000       0.92623393      -1.15313396       1.14571990
O        4.75698000       2.91797000       7.04868000      -1.22619178       0.15563575       0.00666541
O        0.88610000       2.88806000       1.63904000       0.38181986       0.56946522       0.88170473
O       -2.20207000       2.90636000       5.75643000      -0.31011972       0.13429845       0.09459936
O        8.01621000       0.08022000       3.17402000       0.61781038      -1.76203316      -1.74769826
O        2.55054000       1.39167000       5.81709000      -0.04410915       0.79462329      -0.86050253
O        3.15204000       1.56520000       3.10284000       0.34131127      -0.69389316      -0.47424124
Zn       5.71014000       2.76234000       5.39844000      -0.39885888      -0.40159333       0.22326926
Zn       0.18531000       0.22978000       3.48598000       0.38154891      -0.33844783      -1.09656841
Zn       0.70388000       1.77459000       5.30591000      -0.36002943      -0.55767564       1.24251430
Zn       5.40098000       1.02867000       3.51712000      -0.96116957       1.24616011      -1.23975443
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.57010121 magmom=26.8562896 free_energy=-158.58355713 stress="-0.07730223376256622 0.012146941171992916 0.012004130811992936 0.012146941171992916 -0.08962708060756644 -0.0017049373549315994 0.012004130811992936 -0.0017049373549315994 -0.05625196910874809" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.60267000       0.13597000       7.53881000       1.82871295      -2.54739538      -0.35590818
Cr       7.22218000       0.08747000       1.35991000      -0.74237563      -0.28151684      -0.65474179
Cr       3.44162000       1.28468000       7.55001000       0.40608059       2.79843294      -1.89910179
Cr       2.26809000       1.37761000       1.38372000       0.83844755      -0.99652920      -0.53661566
Cr       4.81934000       1.58730000       0.01143000       0.49952643      -0.69511305       0.02535641
Cr       5.71360000       0.03909000       8.81706000       0.87215499       0.07773078      -0.57520862
Cr      -1.88921000       1.54907000       4.49128000      -0.23372634       0.55705252      -1.99938586
Cr       2.96909000       0.02031000       4.33623000      -0.31502262      -0.98475926       2.11204791
O       -2.76468000       1.40335000       8.23568000      -0.90231417       1.47338710       0.84700148
O        8.41678000       1.72095000       0.40975000      -0.66349194      -2.12072602       1.86102016
O        2.28611000       0.11717000       8.46293000      -1.02241327      -0.96393492      -0.87748195
O        3.37570000       2.86744000       0.51216000      -0.21368147       0.49372560       0.87789920
O       -0.39284000       1.56304000       7.21662000       1.83422162       0.27483521      -1.38177320
O        5.94958000       1.50982000       1.73058000      -0.02574357       0.74188887       0.36104308
O        4.67884000       2.85693000       7.03938000       0.75100893      -0.13032494      -0.18527140
O        1.03195000       2.72860000       1.63062000      -1.72345923       2.19521127       1.78627273
O       -2.06373000       0.11027000       5.67223000      -1.08974032      -0.79152397       1.71426193
O        7.97073000       0.05142000       3.08376000       1.08786389       0.26455795       0.90683833
O        2.59036000       1.36070000       5.79882000      -0.01125929       0.55228870      -0.58860748
O        3.24606000       1.47482000       3.13953000       0.12316692       0.06614105      -1.70153105
Zn       5.83490000       2.70344000       5.36645000      -1.25849532       0.26309279       0.87195629
Zn       0.05920000       0.26028000       3.47429000       1.18646383      -0.75463591      -0.92270107
Zn       0.74187000       1.69384000       5.32867000      -0.58737714      -0.23179152       0.81449935
Zn       5.33763000       1.13595000       3.53742000      -0.63854740       0.73990622      -0.49986883
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.08490145 magmom=26.921372 free_energy=-159.09735375 stress="-0.06949980502424269 0.002898149854216123 0.0128067522104739 0.002898149854216123 -0.07133278249493728 -0.0010313228445281782 0.0128067522104739 -0.0010313228445281782 -0.04425937700588372" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.49823000       0.13363000       7.50170000       0.24220406      -0.45505254       0.71269239
Cr       7.11268000       0.06575000       1.33026000       0.93921580      -1.11689325      -0.30649050
Cr       3.56992000       1.32329000       7.43110000      -1.98778245       0.56310296       0.93060062
Cr       2.28546000       1.30345000       1.39532000      -1.46915123       1.85623464      -0.79529461
Cr       4.81423000       1.61959000       0.02325000       0.49149909      -0.92921755      -0.82324953
Cr       9.77659000       2.93135000       0.07364000      -0.02808469      -0.13042999      -0.05511295
Cr      -1.89754000       1.70248000       4.47494000       0.17557134      -2.26332149      -0.43787613
Cr       2.97946000       2.88536000       4.41840000       0.22005017      -0.07309973      -1.61821781
O       -2.85062000       1.47444000       8.22610000       1.26017884       0.25347743       0.53840496
O        8.29789000       1.49651000       0.62515000       0.36853383      -0.12653342      -0.97649360
O        2.05264000       0.07651000       8.30656000       1.24249904       0.08467497       0.12141847
O        3.38189000       0.02163000       0.41216000       0.51229655      -0.14896103       1.42157629
O       -0.22726000       1.63700000       7.04618000       0.25101081      -0.30901980       1.22126881
O        5.95857000       1.48585000       1.74393000      -1.65412798       0.90642080       0.20721815
O        4.73094000       2.79868000       7.12726000       1.42228861       0.22284223      -0.48661842
O        0.93042000       2.94342000       1.83490000       0.93134195      -0.79457014      -1.24932087
O       -2.06894000       0.18086000       5.77483000      -1.54866824       0.29195398      -1.51617563
O        8.03506000       0.05443000       3.09097000      -1.10897156       1.30919330      -0.61192765
O        2.74702000       1.41963000       5.66606000      -0.38327424      -0.25866997       0.94560566
O        3.27621000       1.34027000       2.98420000       0.26713932       0.33374407       1.38169913
Zn       5.89575000       2.64973000       5.36560000      -1.60961626       0.96802095       1.01884807
Zn       0.00230000       0.25570000       3.43113000       1.79566250      -0.11363180       0.98306231
Zn       0.74460000       1.59458000       5.37568000      -0.12992968      -0.02441554      -0.38075374
Zn       5.23170000       1.29290000       3.54498000      -0.19988560      -0.04584910      -0.22486342
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.27201662 magmom=26.9189441 free_energy=-158.28278414 stress="-0.06523171337865025 -0.02109567059661841 -0.0031337051201589974 -0.02109567059661841 -0.07114548421202378 0.0031018034937487465 -0.0031337051201589974 0.0031018034937487465 -0.06788926832279489" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.36596000       0.08938000       7.47354000      -1.46916105       0.65540476       0.37274224
Cr       7.03632000       2.94873000       1.30332000       0.08391958       0.56269230       0.12230584
Cr       3.61989000       1.40074000       7.33554000       0.39579975      -0.82054701       2.87294840
Cr       2.24242000       1.32925000       1.38700000       0.58294528       2.89601016      -0.49737771
Cr       0.78399000       1.59149000       8.83982000       0.49091162      -0.39719064       0.29560549
Cr      -0.07070000       2.85910000       0.16562000      -0.90680528       0.82804967      -1.18784608
Cr      -1.90500000       1.74984000       4.41060000      -0.43865685      -0.60137978      -0.61101927
Cr       2.99988000       2.80221000       4.42185000      -0.09657484       0.84780605      -1.71221210
O       -2.83303000       1.59510000       8.40947000       2.15742165      -1.40970314      -0.19243550
O        8.32066000       1.24775000       0.64523000       0.02327622       1.72877867      -1.03846419
O        1.96507000       0.07128000       8.22516000       1.61440702       0.32230271       0.76190454
O        3.51030000       0.13345000       0.52058000      -0.22521516      -0.84185659      -0.31907468
O       -0.02541000       1.66045000       7.14591000      -1.14916582      -0.43664739      -1.33097144
O        5.73635000       1.59696000       1.69508000       0.71810232      -1.30223420       0.59199106
O        4.96883000       2.79105000       7.22244000      -0.91566101       0.45773777      -1.10744223
O        0.95913000       0.07724000       1.76135000       0.04483050      -1.89819189       1.52675698
O       -2.21654000       0.26841000       5.69668000       1.01065721      -0.17390846       1.03544229
O        7.88215000       0.24630000       3.07243000       0.54104775      -0.35159094      -0.22483624
O        2.91622000       1.38876000       5.64583000      -1.65238872      -0.90910333       0.00123490
O        3.21151000       1.26916000       3.04773000      -0.49605103       0.54663314       0.28478747
Zn       5.86221000       2.63880000       5.40165000      -1.77894905       0.81781069       0.84436540
Zn       0.03229000       0.23904000       3.44308000       0.69588092      -0.22190708       0.35471512
Zn       0.73644000       1.49618000       5.38678000       0.31631479       0.17766139      -0.37205900
Zn       5.11582000       1.44965000       3.55738000       0.45311419      -0.47662687      -0.47106128
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.25819606 magmom=26.7554397 free_energy=-158.2703237 stress="-0.051970487141688296 -0.0008556869774541152 -0.025073815607133846 -0.0008556869774541152 -0.07552489717992521 -0.02211943913044022 -0.025073815607133846 -0.02211943913044022 -0.08677373699947076" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.30358000       0.08346000       7.47331000      -2.04199247       0.33264306       1.44212589
Cr       6.96450000       2.91336000       1.30077000       1.63245020       1.22173328      -0.09382040
Cr       3.68870000       1.42538000       7.37987000      -0.89871130      -0.58545260       1.09514731
Cr       2.23318000       1.48978000       1.37219000       2.45618452      -1.56094141       1.34005443
Cr       0.84159000       1.53308000       8.81510000      -0.18011597       0.44801450      -0.32323828
Cr      -0.07625000       2.82340000       0.18190000       1.09568126       0.18039777      -0.99890042
Cr      -1.94765000       1.75375000       4.31138000      -0.61722164       0.74920022       1.44003320
Cr       3.01073000       2.77113000       4.34785000      -0.95811578       0.21701653       2.11674567
O       -2.50126000       1.52829000       8.51757000      -1.03137987       0.25438139      -3.03064686
O        8.39338000       1.29657000       0.43061000      -1.25623759       0.66598216       1.50159878
O        2.19403000       0.11047000       8.29563000      -0.20251399      -0.87145004      -0.48776407
O        3.58653000       0.12541000       0.54316000      -0.32852250      -0.85904657      -0.17744321
O       -0.12275000       1.57748000       7.12865000       0.88294235      -0.15637466      -1.20393893
O        5.67459000       1.49068000       1.68341000       0.93509689      -0.40175664       1.09149419
O        4.98269000       2.88939000       7.21900000      -0.44591859      -0.03892006      -0.81211772
O        1.03407000       2.84557000       1.79330000      -1.01227228       1.76447446       1.11122188
O       -2.12741000       0.29753000       5.73814000      -0.53294718      -0.71457512      -0.45919403
O        7.73595000       0.33609000       3.05357000       1.03338072      -1.51666427      -0.70954741
O        2.86955000       1.21908000       5.66864000      -0.92317874       1.18403197       0.48272806
O        2.99436000       1.31556000       3.18440000       0.51052803      -0.18159117      -2.53720860
Zn       5.73815000       2.67409000       5.46467000       0.40426182       0.92659790      -0.02251235
Zn       0.10219000       0.20713000       3.49536000       0.25149021      -0.57195436      -0.37908057
Zn       0.74527000       1.41296000       5.35600000       0.46866468       0.46296299       0.29910695
Zn       5.02726000       1.57863000       3.55490000       0.75844720      -0.94870933      -0.68484350
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.919085 magmom=26.9494373 free_energy=-157.93337158 stress="-0.06448470428835258 0.008627873662953403 -0.009047222916511053 0.008627873662953403 -0.07882946240155247 -0.011609952803275859 -0.009047222916511053 -0.011609952803275859 -0.08208497585886132" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.33966000       0.08883000       7.51943000       0.18624609      -1.67384496      -1.72808883
Cr       6.96998000       2.94357000       1.31967000       3.25648747      -1.23676549      -0.41492903
Cr       3.69248000       1.41418000       7.48587000      -2.89140987       0.99268464       0.14546775
Cr       2.34396000       1.59575000       1.38558000      -1.33753503      -1.25980154      -3.21767361
Cr       0.89660000       1.48223000       8.78659000      -0.18221893      -0.19621480      -1.08387963
Cr      -0.03154000       2.80663000       0.13413000       1.41823077       1.19604357      -0.25953476
Cr       7.82652000       1.76836000       4.27798000      -0.05673575      -2.69178536       1.83340493
Cr       2.95101000       2.76895000       4.37667000      -1.07539235       0.86644294       1.21810370
O       -2.38484000       1.48608000       8.23516000      -1.97007834       0.87806027       1.49634250
O        8.42020000       1.50853000       0.44322000      -1.09245314      -0.81415921       1.82320883
O        2.42659000       0.02007000       8.29592000      -0.98943551      -0.17483816      -1.04356723
O        3.60551000       2.93468000       0.50160000      -0.42955640       0.31465117       0.70813235
O       -0.14067000       1.47974000       6.96145000       0.96486307       0.86374292       1.65502870
O        5.81384000       1.34924000       1.75813000      -1.39220056       1.97312598       0.05682159
O        4.88031000       0.00384000       7.19084000       0.86312783      -0.95099180      -0.13953294
O        0.94097000       2.87099000       1.86701000       0.71628886       0.52802511      -1.65621804
O       -2.06304000       0.17684000       5.67943000      -1.47223397       0.39216272      -0.26462798
O        7.76960000       0.15922000       3.00904000       1.20839615       1.33699295      -0.01037568
O        2.71307000       1.25249000       5.73533000       0.68483801       0.62695363       0.08131586
O        2.84860000       1.35407000       3.07702000       2.29692281      -0.61505130       2.30209584
Zn       5.62234000       2.76001000       5.51116000       1.33884489       0.65949976      -1.12591606
Zn       0.17891000       0.13897000       3.54874000      -0.71638267      -0.65746402      -0.52688252
Zn       0.77789000       1.35563000       5.32653000      -0.13995345       0.68927664       0.62788145
Zn       4.97876000       1.66521000       3.52496000       0.81134004      -1.04674565      -0.47657720
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.76292394 magmom=26.8934522 free_energy=-158.77711386 stress="-0.05291586380012668 0.004691507966360658 -0.007068534244586077 0.004691507966360658 -0.06656824904032453 -0.003853443041078234 -0.007068534244586077 -0.003853443041078234 -0.0630836882762233" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.38816000       0.02281000       7.46363000       0.22022068       0.38687281      -1.05163771
Cr       7.13352000       2.93568000       1.36134000       0.45148783       0.96987643      -0.24560749
Cr       3.54040000       1.43699000       7.58366000       1.76377834      -0.49495403      -0.10397562
Cr       2.41733000       1.61085000       1.29698000      -1.91720070      -1.79388469       0.77980867
Cr       0.93746000       1.41557000       8.71888000       0.61561467      -0.11175738       1.98763453
Cr       0.06776000       2.84697000       0.05912000      -1.62915381       0.88030788      -1.69028513
Cr       7.71780000       1.64843000       4.33596000       0.42654462      -1.85623078      -0.89812067
Cr       2.81463000       2.82457000       4.49392000       0.76631894       0.91378806       0.05106555
O       -2.63743000       1.57479000       8.11961000       0.88317297      -1.04626535       0.67276335
O        8.43070000       1.63161000       0.73009000      -0.42569937      -1.61340950      -1.19162566
O        2.38933000       2.84401000       8.17636000      -1.21482804       1.06317459       1.28870064
O        3.64688000       2.84099000       0.47301000      -0.16233785       1.63496557      -0.25931187
O       -0.00899000       1.50470000       7.14936000      -1.64188834      -0.33173517      -2.71722456
O        5.82229000       1.49168000       1.68981000       0.39515025      -0.22614287       0.29094381
O        4.86374000       2.89854000       7.26533000      -0.87150455       0.16118907      -1.00642234
O        0.95257000       0.09038000       1.59741000       2.59709989       0.42919016       3.57581852
O       -2.20712000       0.09201000       5.58533000      -0.31640967       0.90092056       2.23374244
O        8.01043000       0.09588000       3.02039000       0.57207346       0.50749730       0.80226470
O        2.73505000       1.43873000       5.83022000      -0.12827052      -1.02087124       0.02366421
O        3.03136000       1.32879000       3.20242000       0.17439144       0.62602426      -1.33442252
Zn       5.56065000       2.89099000       5.48421000       0.42220414       0.40727552      -0.43493225
Zn       0.22396000       0.02052000       3.58172000      -0.81995638      -0.43338382      -2.16105015
Zn       0.81054000       1.33599000       5.31749000      -0.89826093       0.72975001       1.56612773
Zn       4.96870000       1.70555000       3.48519000       0.73745292      -0.68219736      -0.17791815
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.12601096 magmom=26.8579452 free_energy=-159.13612265 stress="-0.06881209960793856 -0.007314074614413448 0.01335577149372919 -0.007314074614413448 -0.07381918982873727 0.007061295691826387 0.01335577149372919 0.007061295691826387 -0.03089690643175312" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.40562000       2.93518000       7.35158000      -0.15483920       0.44614041       1.60603948
Cr       7.29656000       0.00240000       1.40901000      -1.07366654       0.84837256       0.23766346
Cr       3.47058000       1.44199000       7.65128000       1.12142463      -0.43190236      -0.13513344
Cr       2.40293000       1.55597000       1.25688000       1.53946146       1.24224718       0.40425509
Cr       0.97112000       1.36636000       8.73958000      -2.34292682       1.31255571       0.75240719
Cr      -3.96355000       2.93085000       8.81191000      -0.71972069       0.99371576       1.68771170
Cr       7.65882000       1.47312000       4.37143000       0.53063180       1.85774592       0.48269902
Cr       2.74452000       2.91576000       4.58726000       1.76077195       0.12714852      -1.84482239
O       -2.75885000       1.53533000       8.19083000       2.40062458      -0.61322231      -0.20448633
O        8.43268000       1.51115000       0.75273000       0.36176885      -0.40373424      -1.17232992
O        2.16909000       2.88257000       8.26834000       1.83845580       0.03563969      -0.10917857
O        3.64300000       0.01239000       0.40221000      -0.74919716      -0.15228358       0.07601372
O       -0.11339000       1.46958000       7.06915000       0.03612677      -0.33488295      -0.70340882
O        5.89446000       1.60030000       1.61021000       0.60349316      -1.08204115       1.57215933
O        4.73854000       2.86460000       7.27628000      -0.14610514       0.59219725      -1.11506723
O        1.26789000       0.20331000       1.66901000      -2.33171128      -2.47869907       0.79590563
O       -2.36683000       0.09900000       5.74175000      -0.33150851      -0.97829281      -0.63904893
O        8.20472000       0.09589000       3.14226000      -0.61515843      -1.17222022      -0.77760687
O        2.80474000       1.46134000       5.87004000      -0.85764088      -0.43174352       0.11790187
O        3.14506000       1.41059000       3.18571000      -0.91617134       0.42926521      -0.56958476
Zn       5.52677000       0.05898000       5.42275000      -0.34286122       0.05750417       0.17253837
Zn       0.23352000       2.85886000       3.53690000       0.45685996       0.21520421      -0.91107493
Zn       0.79573000       1.35478000       5.36192000      -0.85492086       0.33010931       0.48004773
Zn       5.00661000       1.70887000       3.45610000       0.78680910      -0.40882368      -0.20360039
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.77467397 magmom=26.8723959 free_energy=-159.78544739 stress="-0.06926427048011011 0.008763942394184262 0.015414074097316901 0.008763942394184262 -0.0712673219404401 -0.00178957112017297 0.015414074097316901 -0.00178957112017297 -0.04306151041921383" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.41669000       2.91775000       7.32432000      -1.39533111      -0.35548413       1.74526741
Cr       7.35874000       0.06028000       1.46613000      -1.04651028      -1.13104923      -1.37211316
Cr       3.47585000       1.42352000       7.67708000      -0.18511474       0.69733131      -1.21748418
Cr       2.43659000       1.53906000       1.27608000      -0.90709843      -0.76026432       0.27301381
Cr       0.90517000       1.40162000       8.81261000      -0.50635037       1.32204799      -0.10569153
Cr      -3.98144000       0.07139000       8.79276000       0.38873794      -1.39015215       0.81375603
Cr       7.66239000       1.41034000       4.41889000       0.63241952       0.44092279       0.25134185
Cr       2.79836000       0.02717000       4.56691000       0.91346893      -0.77648226      -1.78498121
O       -2.58848000       1.44117000       8.29334000       0.47395254       0.86897744      -0.59417709
O        8.54134000       1.37540000       0.53639000      -0.37371707       1.22915991       1.21564696
O        2.22794000       2.94162000       8.37587000       1.14749986      -1.05914060      -0.05515372
O        3.53957000       0.08411000       0.33852000       0.11728792      -0.82866669       0.82656666
O       -0.26402000       1.39954000       6.94657000       0.95613659       0.77869383       0.75053721
O        6.05606000       1.50512000       1.72116000      -0.36473473       0.13916834       0.69647413
O        4.65359000       2.93932000       7.20880000       1.20103129      -0.37810444      -0.69513204
O        1.22613000       2.93698000       1.77896000      -1.05698266       0.93896394      -1.05929970
O       -2.48550000       2.91964000       5.74630000       0.28506161      -0.24921088      -0.15345924
O        8.13895000       2.89911000       3.17383000       0.46356554       0.00919918      -0.00278639
O        2.74919000       1.42502000       5.86771000      -0.80776147       0.99351254       0.46818542
O        3.04579000       1.55371000       3.11822000       1.17006181      -0.25762457       0.70429850
Zn       5.47733000       0.16260000       5.36647000      -0.73445670      -0.23446785       0.36834010
Zn       0.26161000       2.77086000       3.46980000       0.09909423       0.32674363       0.10450520
Zn       0.74764000       1.38600000       5.40204000       0.08079309       0.01727644      -1.04940014
Zn       5.07945000       1.69074000       3.43328000      -0.55105329      -0.34135021      -0.12825486
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.44368439 magmom=26.8976451 free_energy=-159.45394284 stress="-0.05793512334717 0.006083608893963959 0.012572487039501309 0.006083608893963959 -0.0714620219790939 -0.003645992610404717 0.012572487039501309 -0.003645992610404717 -0.06278733887639062" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.49314000       2.89071000       7.38547000       0.46949865       0.35354687       0.59379897
Cr       7.35405000       0.05255000       1.46975000       0.38628242      -1.60264742      -1.25648971
Cr       3.48438000       1.43910000       7.61393000       0.89622452       0.65338350      -0.60672162
Cr       2.42670000       1.49345000       1.33289000      -1.70178071      -0.66181204      -0.09822198
Cr       4.87178000       1.50812000       0.03361000       1.82650769      -0.66979365      -0.51469796
Cr      -3.98080000       0.10094000       8.82258000       0.09228728      -1.45175492      -1.10936890
Cr       7.71353000       1.36659000       4.47747000       0.57354983      -1.96425558      -0.65318349
Cr       2.91809000       0.06680000       4.45656000      -0.65821177       0.89380217       1.30198765
O       -2.46866000       1.44842000       8.34655000      -1.60897288      -0.13695966      -0.51733132
O        8.66126000       1.45995000       0.46315000      -1.43400666       0.79723364       1.19497348
O        2.42446000       2.92772000       8.49161000      -0.57820960       0.80745770      -0.67126550
O        3.52738000       2.90991000       0.41651000      -0.12569932       0.22517809       1.20774586
O       -0.24634000       1.43722000       7.09404000       0.83625211      -0.27602253      -0.62952107
O        6.12713000       1.43788000       1.81918000      -1.26215272       1.23509755      -0.57209111
O        4.79399000       0.02497000       7.13150000      -0.43466659      -0.12625320      -0.14143156
O        0.96564000       2.79667000       1.61619000       1.41789215       0.79327083       1.42994795
O       -2.46671000       2.76267000       5.69551000      -0.18499047       1.49023088       1.68722288
O        8.03934000       2.75683000       3.20475000       1.34955514       1.29888635      -0.22820822
O        2.59875000       1.53856000       5.85712000       0.32138301      -0.17121282      -0.19649259
O        3.08886000       1.63237000       3.16956000       0.64569762      -1.16040976      -1.25427155
Zn       5.38618000       0.25569000       5.31039000       0.67717252      -0.59288886       0.65795718
Zn       0.29893000       2.70057000       3.42306000      -0.76884117       0.44737552       0.19122240
Zn       0.69498000       1.41685000       5.37690000      -0.34047307      -0.22426376      -0.03779091
Zn       5.13693000       1.65408000       3.42253000      -0.39429798       0.04281110       0.22223112
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.92781203 magmom=26.8822369 free_energy=-158.93806842 stress="-0.054278704389393126 -0.003453352319694516 -0.0005287488464143242 -0.003453352319694516 -0.055150320128800626 0.012598382992207996 -0.0005287488464143242 0.012598382992207996 -0.06801722562621482" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.55547000       2.87558000       7.50022000       2.93018238       0.45084460       0.93500159
Cr       7.34558000       2.91382000       1.41572000      -0.04349330       1.57905534       0.15193639
Cr       3.54355000       1.51349000       7.47925000      -0.23778354       0.36778889       1.16903210
Cr       2.31127000       1.39113000       1.40135000       0.00362942       0.04064688      -0.56875365
Cr       4.87390000       1.59525000       0.10134000       2.18597063      -1.42309239      -0.40269524
Cr      -3.99545000       0.04747000       8.80030000      -1.32587310      -0.11270918      -0.04493604
Cr      -2.05339000       1.23449000       4.52522000       0.08062869       1.97069478       0.34652985
Cr       3.02095000       0.14167000       4.37534000      -1.97945642      -0.97334710       1.31560105
O       -2.67260000       1.42545000       8.32845000       0.60696134       0.03824626      -0.10954023
O        8.60311000       1.67079000       0.56452000      -0.42173700      -1.73184858      -0.34864885
O        2.47647000       0.03132000       8.48431000      -0.53117347       0.55157950      -1.69835130
O        3.57583000       2.84881000       0.73073000      -1.82342006       1.16372874      -0.15800110
O       -0.08816000       1.46484000       7.27619000      -1.69340480      -0.42958075      -1.88497679
O        6.02662000       1.55283000       1.70179000       0.28480608      -0.71964296       1.21262354
O        4.88610000       0.04605000       7.10729000      -1.11556117       0.24192793      -0.53935865
O        0.93656000       2.84096000       1.61957000       1.46015275       0.31925835       1.25483174
O       -2.35119000       2.80801000       5.83650000      -0.77184857      -0.64250411      -0.78792737
O        8.10468000       2.81307000       3.24337000       0.24584265      -0.93285238      -1.15670671
O        2.56156000       1.66064000       5.75956000       0.81230372      -0.58632624      -0.11062729
O        3.23828000       1.52806000       3.09742000      -0.37969820       0.89841685      -0.72281722
Zn       5.30031000       0.33688000       5.26527000       1.98804868      -1.01397309       1.51217890
Zn       0.30958000       2.64489000       3.39242000      -0.95567682       0.69829981       0.35300129
Zn       0.60749000       1.43820000       5.32653000       0.27690833      -0.38634978       1.28972594
Zn       5.18932000       1.61237000       3.43484000       0.40369177       0.63173862      -1.00712196
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.4847099 magmom=26.8873303 free_energy=-157.49989139 stress="-0.07728918696751964 -0.013845032958303919 0.01398047846860705 -0.013845032958303919 -0.08445776854641268 0.017878767295766047 0.01398047846860705 0.017878767295766047 -0.05456287327195532" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.47110000       2.88580000       7.65988000       0.56298644       0.27784331      -0.31508732
Cr       7.32393000       2.87894000       1.35948000      -0.30942825       2.71950368      -0.05009770
Cr       3.59481000       1.62353000       7.37121000      -2.99981712      -0.38710640       1.43549535
Cr       2.19180000       1.30722000       1.45604000       3.50826842       3.99925188      -1.28239426
Cr       4.97574000       1.61842000       0.12913000      -1.46221794      -0.43690389      -1.97696725
Cr       5.77193000       2.92613000       8.76070000       0.25355561       0.47715600       1.70943309
Cr      -1.93420000       1.17114000       4.58960000      -0.60419827       2.19467431      -0.95298597
Cr       3.01509000       0.18365000       4.34785000      -1.08160214      -1.30699404      -0.93345366
O       -2.83454000       1.40712000       8.31311000       1.79417930      -0.23416214       0.16868447
O        8.48835000       1.59728000       0.57245000       0.37913863      -1.27087857      -0.79446451
O        2.37064000       0.19159000       8.20270000       0.45986964      -0.39811706       0.52627844
O        3.45285000       2.95381000       0.94783000       0.55900475      -1.29291883      -3.20478608
O       -0.16114000       1.43148000       7.30200000      -0.45092276      -0.15575148      -0.74930850
O        5.98642000       1.58826000       1.67975000       1.49027939      -1.05313186       1.75058285
O        4.77901000       0.12143000       7.10164000       0.86101073       0.42866179      -1.06751040
O        1.13420000       2.90337000       1.80546000      -3.60535378      -2.32939133      -0.63847513
O       -2.27018000       2.80102000       5.87604000      -0.32740350      -1.16173583       0.36790442
O        8.17503000       2.78306000       3.14804000      -0.47197326      -0.65095158      -0.07951680
O        2.73742000       1.66148000       5.59739000      -0.46796022      -0.27612537       1.17758733
O        3.28122000       1.50510000       2.97568000      -0.00052135       0.98629390       1.68664763
Zn       5.29935000       0.37508000       5.27612000       2.10055981      -1.06957739       1.11742997
Zn       0.27614000       2.62220000       3.39397000      -0.92102297       0.62707434       0.96957064
Zn       0.51234000       1.43614000       5.32573000       1.20732569      -0.41210402       1.76043012
Zn       5.26827000       1.59926000       3.41918000      -0.47375684       0.72539057      -0.62499674
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.81604922 magmom=26.9087003 free_energy=-157.82738313 stress="-0.06420925510611471 -0.0031774408663247425 0.010647802176442792 -0.0031774408663247425 -0.07440107802876261 -0.0055406299497539144 0.010647802176442792 -0.0055406299497539144 -0.07678073348029221" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.35374000       2.90461000       7.78607000      -3.98969097      -0.69001730      -4.18872423
Cr       7.29439000       0.02382000       1.31444000       1.18934757      -1.53343125       0.09805090
Cr       3.49627000       1.72039000       7.31791000      -0.55695622      -0.63039870       1.32919651
Cr       2.23422000       1.38941000       1.46848000      -0.06562855      -0.54236223      -1.56393244
Cr       5.02918000       1.60526000       0.05330000      -0.65378873      -0.39624541      -0.44174492
Cr       5.68355000       2.85403000       8.80906000       2.18677194      -0.03585710      -0.30627994
Cr      -1.85580000       1.21578000       4.61893000      -1.70573541      -0.65996578      -1.44461251
Cr       2.93085000       0.14794000       4.29506000      -0.30250515      -0.33643564       1.06951404
O       -2.74238000       1.39628000       8.38754000       0.42525625      -0.21705313       0.45453012
O        8.46458000       1.29796000       0.40203000      -0.49624033       2.18826767       0.51963670
O        2.25050000       0.31382000       8.01459000       0.65146715      -0.79663244       0.64345763
O        3.43386000       2.86397000       0.59507000       0.90970616      -0.22141450       3.33702056
O       -0.28242000       1.40656000       7.28876000       2.33407979       0.40124905      -0.79655371
O        6.17133000       1.44341000       1.73998000      -1.60056937       1.02676192      -0.68188356
O        4.77929000       0.24588000       7.07596000       0.10572984      -0.57057261      -0.11564021
O        0.87052000       2.71787000       1.68201000       0.45082816       1.20346676       0.71722109
O       -2.17722000       2.65662000       5.86997000      -0.29322579       1.15847244       0.57962376
O        8.10358000       2.65857000       3.05447000       0.18945919       0.60747265       0.95469845
O        2.87311000       1.59390000       5.56773000      -1.40890470       0.62207922       0.40729413
O        3.20875000       1.64216000       3.11203000       0.37547523      -0.50375468      -2.03383093
Zn       5.41290000       0.35646000       5.32776000       1.55641842      -0.77640601      -0.27509799
Zn       0.19070000       2.63702000       3.46995000      -0.19867603       0.61706895      -0.18337646
Zn       0.46627000       1.40379000       5.40613000       1.54037013      -0.31910939       1.14724894
Zn       5.33889000       1.62816000       3.39871000      -0.64298856       0.40481751       0.77418408
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.00416484 magmom=26.9134453 free_energy=-158.01364663 stress="-0.050126202047499006 0.0004598877991566809 -0.002853428761004675 0.0004598877991566809 -0.05699140370954039 -0.008489449960397275 -0.002853428761004675 -0.008489449960397275 -0.09678584587170629" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.42066000       2.88999000       7.69069000       0.75886058      -0.56771989      -0.47266740
Cr       7.34532000       0.05950000       1.29797000      -0.65393062      -1.27490172       0.37016333
Cr       3.37446000       1.76969000       7.33078000       1.81310779      -1.09243069       0.21052772
Cr       2.27524000       1.47278000       1.41689000      -0.61007311      -1.01073315      -0.43906138
Cr       0.98460000       1.55838000       8.80254000      -0.53419930      -0.18921046       1.25258826
Cr       5.69842000       2.80111000       8.83987000       0.86072836       0.60647290      -2.01396454
Cr      -1.88964000       1.24145000       4.57909000      -1.04627637      -0.39387475      -0.97951984
Cr       2.83551000       0.09459000       4.29395000       0.33091644       1.23038508       0.10661774
O       -2.60587000       1.32087000       8.51225000      -0.67688262       0.20241887      -1.69314669
O        8.42501000       1.34395000       0.30420000      -0.20362581       1.73832076       1.16272520
O        2.20596000       0.28679000       7.99658000       1.04661972      -0.99622655       0.17515216
O        3.60619000       2.72402000       0.62889000      -1.35316389       1.55463862       0.29009500
O       -0.08525000       1.43835000       7.27240000      -2.02949033      -0.29911486      -0.91581324
O        6.08711000       1.49210000       1.57142000      -0.08836200       0.72011972       1.54779450
O        4.79373000       0.25533000       7.08000000      -0.42795208      -0.45675030      -0.68436734
O        0.67921000       2.68261000       1.64505000       2.02500409       0.44233561       2.59973280
O       -2.08689000       2.71520000       5.85905000      -0.96457019       0.62365467       0.57001343
O        7.98661000       2.67240000       3.14873000       0.33045365       0.75945234       0.06449350
O        2.73890000       1.61536000       5.56975000      -1.24856122      -0.29913113       0.31847985
O        3.15772000       1.65591000       3.03024000       0.94194447      -0.99104796       0.64752400
Zn       5.60201000       0.29728000       5.35999000       0.25205183      -0.58699908       0.07944636
Zn       0.10454000       2.68632000       3.55193000       0.49653119       0.31625328      -0.75716872
Zn       0.49854000       1.35014000       5.51825000       1.62098069      -0.10734646      -0.99319554
Zn       5.37419000       1.67916000       3.42659000      -0.64011127       0.07143515      -0.44644919
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.48289436 magmom=27.0153159 free_energy=-158.49544666 stress="-0.07278292813421136 0.004782960861189968 0.016709927546335098 0.004782960861189968 -0.07041772164523648 0.0008880370375705336 0.016709927546335098 0.0008880370375705336 -0.059578381122761176" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.47821000       2.84864000       7.54004000       1.56483050       0.21053553       2.55992177
Cr       7.37467000       0.02367000       1.31465000      -2.06934597       1.80682356       0.21426681
Cr       3.36957000       1.73979000       7.34712000       1.64155921      -2.23973305      -0.60573179
Cr       2.27570000       1.50368000       1.35953000       0.67338086      -1.83146458       1.09441854
Cr       0.95621000       1.50165000       8.76470000      -1.16613466       0.11424316       1.90267518
Cr       5.77282000       2.79942000       8.78949000       0.75430207       1.48365261       0.03051516
Cr      -1.98841000       1.26323000       4.49801000       0.31668934       2.77194275       0.53267986
Cr       2.77280000       0.09060000       4.30666000       0.62622352      -0.56303005      -0.41899755
O       -2.60943000       1.26527000       8.37459000      -0.08594612       0.41879800      -0.57384269
O        8.38059000       1.64914000       0.41316000      -0.46263851      -1.55558073       0.32790937
O        2.26328000       0.12842000       8.09142000      -0.19940629       1.05916523       0.78507269
O        3.64709000       2.81720000       0.77962000      -1.24055510       0.70501078      -1.77519519
O       -0.18154000       1.42448000       7.24492000      -0.99927653      -0.83457160      -0.80248513
O        5.95499000       1.69710000       1.58252000       1.46044093      -0.98363069       1.22503434
O        4.71686000       0.15828000       7.03615000       0.14894256       0.61073277      -0.48254680
O        0.86189000       2.74812000       1.85809000       0.59975370       0.86032727      -1.02484124
O       -2.14915000       2.88062000       5.83400000      -1.01534577      -1.29427465      -0.48728778
O        7.89995000       2.82004000       3.25935000       0.56252396      -0.95661908      -2.30317248
O        2.44082000       1.61051000       5.59209000       1.46743092      -0.17820280       1.23998851
O        3.19115000       1.48845000       3.05287000       0.40643367       0.94588394       0.32919582
Zn       5.78814000       0.21510000       5.38186000      -1.59220419      -0.33023866       0.39521080
Zn       0.05749000       2.75155000       3.61077000       0.62923364       0.09248741      -0.33042728
Zn       0.59937000       1.28997000       5.55556000      -0.74535378      -0.06767694      -1.39214364
Zn       5.37094000       1.73055000       3.44985000      -1.27553796      -0.24458019      -0.44021728
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.36392044 magmom=26.9502643 free_energy=-159.37796033 stress="-0.08908082167541263 -0.0006817534944771553 0.01588340517495086 -0.0006817534944771553 -0.08418330216468478 0.005067507423710873 0.01588340517495086 0.005067507423710873 -0.03777062880232487" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.46723000       2.82331000       7.51981000      -1.51877638      -0.32855004       1.03003680
Cr       7.28793000       0.08650000       1.34178000      -0.17945936       1.55874517      -1.85673917
Cr       3.44952000       1.60232000       7.33796000       0.65031037      -0.01951491       3.04866775
Cr       2.31102000       1.44596000       1.37706000       0.52068478       0.38857354       0.09111764
Cr       0.87176000       1.46592000       8.83781000      -0.06670902       0.69368067       0.57671878
Cr      -4.00266000       2.87272000       8.75088000      -1.59127822       0.50574376       0.91390635
Cr       7.80295000       1.39808000       4.43409000       0.49422416      -0.25483656      -0.49997260
Cr       2.75836000       0.05571000       4.30680000       0.47897943      -0.50140912       1.71055261
O       -2.72686000       1.31231000       8.18202000       1.14338118       0.22452719       0.47862504
O        8.39949000       1.68924000       0.53063000       0.43109503      -0.96599697      -0.53318200
O        2.26569000       0.11685000       8.31821000       0.38204856      -0.01113902      -0.80228387
O        3.48796000       0.03787000       0.57510000       0.03788020      -1.35445597      -0.30449404
O       -0.36593000       1.30291000       7.18005000       2.95267412       0.82033156      -0.74866564
O        6.04836000       1.67913000       1.70281000      -1.26881344      -1.28346534      -0.08977995
O        4.69522000       0.12715000       7.02059000       0.56647237      -0.07637571      -0.36393566
O        1.13525000       2.93476000       1.76701000      -1.51572805      -0.33011629       0.60914487
O       -2.23917000       2.84024000       5.75913000       1.46609624       0.17149277       0.43020636
O        7.92868000       2.87174000       3.09562000       1.51499882       0.28566400       1.08930834
O        2.52400000       1.57398000       5.75662000      -0.39610974      -0.24842537      -1.68610340
O        3.20623000       1.49598000       3.16181000       0.43947798       0.64870843      -1.78981123
Zn       5.85395000       0.13105000       5.40156000      -3.32361626       0.14668133       0.01769384
Zn       0.05361000       2.81451000       3.65278000       0.50956817      -0.01176203      -1.46882256
Zn       0.65011000       1.23208000       5.50289000      -0.67649786       0.40448641      -0.06048488
Zn       5.30696000       1.76315000       3.46886000      -1.05090310      -0.46258749       0.20829661
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.16902443 magmom=26.8562113 free_energy=-159.18026277 stress="-0.05758151002973367 -0.000874092245398467 -0.0007477415750841545 -0.000874092245398467 -0.06776581187771132 -0.012780691132401776 -0.0007477415750841545 -0.012780691132401776 -0.06685703849336809" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.50195000       2.80064000       7.52966000       1.44772359       0.74593557      -1.89373502
Cr       7.19934000       0.19589000       1.30839000       1.92643813      -2.39560811       0.14439766
Cr       3.55078000       1.47116000       7.45020000      -1.04152666       1.12120794       0.74822022
Cr       2.36924000       1.41461000       1.41195000      -1.45323110       1.31662952      -2.13363839
Cr       4.84856000       1.46534000       0.07334000       0.88454354       0.53624948      -1.47964080
Cr      -4.00025000       0.00990000       8.76518000      -0.96224182      -0.13421159       1.09820535
Cr       7.77142000       1.51656000       4.35605000       0.54091806      -1.81614188      -0.12636877
Cr       2.79076000       0.00225000       4.38080000       0.68103577       1.04329057      -0.22363525
O       -2.75094000       1.41528000       8.14449000       0.61519553      -0.26949908       0.43460649
O        8.53359000       1.54764000       0.50058000      -0.82359116       0.19660562      -0.19904722
O        2.23952000       0.12829000       8.42972000       0.58415369      -0.44500271      -1.40899376
O        3.42441000       0.00823000       0.35392000       0.46667220      -0.97882999       2.91029279
O       -0.11366000       1.30045000       7.12933000      -0.90922100       0.46259027       0.78798713
O        5.95445000       1.51583000       1.71713000      -0.69515134       1.79832397       0.95278833
O        4.78396000       0.06259000       7.07412000       0.40213093      -0.72622415      -0.17142056
O        1.11018000       0.04101000       1.64932000      -0.79642635      -1.30603691       1.12299401
O       -2.06993000       2.83787000       5.72007000      -1.23587114       1.50723450      -0.34086151
O        8.12843000       0.00124000       3.04704000      -0.72510620       0.46747476      -0.41588375
O        2.72426000       1.50173000       5.67573000      -0.57396624      -0.38585536       0.83701500
O        3.18597000       1.59228000       3.05199000       0.90424076      -0.92023982       0.78002780
Zn       5.76552000       0.06448000       5.40507000      -0.30138672       0.29983544       0.04928550
Zn       0.08710000       2.86712000       3.63709000       1.00253823      -0.29197780      -1.59919321
Zn       0.65023000       1.19916000       5.42742000       0.52406313       0.85379873       0.28892920
Zn       5.20052000       1.76786000       3.51384000      -0.46193383      -0.67954897      -0.16233124
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.17072969 magmom=26.8549593 free_energy=-159.18453031 stress="-0.039397163221918864 0.0007716252964562046 -0.009531072037722747 0.0007716252964562046 -0.062010917129967404 -0.011748436986055415 -0.009531072037722747 -0.011748436986055415 -0.07058390002191699" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.46351000       2.82218000       7.44809000       1.55046506       1.21382972      -0.07175318
Cr       7.19888000       0.18465000       1.29251000      -0.95701124      -1.13437652       0.80104272
Cr       3.60780000       1.40185000       7.58648000      -1.91789028       0.35920806      -2.71039125
Cr       2.33539000       1.45407000       1.36266000      -1.40619702      -0.84821814      -0.16379434
Cr       4.83036000       1.47738000       0.07836000       2.23446182      -0.64518815      -0.06169010
Cr      -4.04064000       0.08685000       8.84273000       0.96466152      -1.61257466       0.23055128
Cr       7.78827000       1.55087000       4.28373000       0.24335008       1.09726758       0.14785084
Cr       2.87704000       2.94870000       4.44372000       0.29948415      -0.52424030      -1.32720136
O       -2.69432000       1.48000000       8.23685000       0.43274568      -0.48176418       0.33107966
O        8.54506000       1.44113000       0.41986000      -0.62245181       1.07913309       1.82848907
O        2.24273000       0.06945000       8.33708000       0.73146995      -0.30953465      -0.06153125
O        3.52456000       2.81453000       0.55848000      -1.28587814       1.46787995      -0.02733004
O        0.00498000       1.41370000       7.23801000      -1.97796159      -0.36698116      -2.35004896
O        5.78642000       1.60186000       1.75027000       1.76153858       0.25380003       0.42837753
O        4.87923000       2.85223000       7.17968000      -0.46786862       0.76707647      -1.05491050
O        0.95188000       2.84894000       1.67816000       0.99806361       0.61642721       1.05406117
O       -2.06737000       0.10663000       5.59303000      -0.91830272      -0.71939334       1.14070528
O        8.11653000       0.14845000       2.99521000      -0.02844669      -0.86391213      -0.33723259
O        2.82567000       1.40513000       5.66935000      -0.58456257       0.91055604       2.26911781
O        3.18288000       1.51904000       3.07212000      -0.38324307      -0.50244413       0.31453417
Zn       5.65452000       0.02185000       5.39696000       0.39754979       0.54800451       0.39279319
Zn       0.17686000       2.89685000       3.54774000       0.18223603      -0.42040711      -1.29213458
Zn       0.67070000       1.21505000       5.36502000       0.44520736       0.91326278       1.30266038
Zn       5.08104000       1.73584000       3.56643000       0.30858013      -0.79741097      -0.78324493
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.07381454 magmom=26.8570125 free_energy=-159.0866894 stress="-0.055268811659344365 -0.006825248832141742 -0.005068293872585262 -0.006825248832141742 -0.0671716703969021 0.007726479970615735 -0.005068293872585262 0.007726479970615735 -0.06602627048519719" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.33973000       2.92663000       7.33955000      -2.48951417       0.62126564       1.49001748
Cr       7.15318000       0.10578000       1.32576000       0.35931752       0.62106306      -1.35880441
Cr       3.57317000       1.35879000       7.58530000       0.50747482       0.58212665       0.80105592
Cr       2.21703000       1.45321000       1.30804000       2.43591307      -1.44957458       1.73940092
Cr       4.91651000       1.46891000       0.05450000      -0.41623042       0.07380766      -0.32062713
Cr       0.01875000       0.07391000       0.08979000      -0.47182354      -1.07122475      -0.98784488
Cr       7.83875000       1.63201000       4.22867000      -0.24843727       0.75428231       0.75757047
Cr       2.99014000       2.91693000       4.47008000      -1.05551000      -0.75722433       1.93228453
O       -2.59317000       1.45983000       8.40567000      -0.46082799       0.04674018      -1.61522189
O        8.44715000       1.48432000       0.59576000       0.05080107       0.50968600       0.02630597
O        2.34165000       2.90614000       8.25605000      -0.10218228       0.25605933       0.40995602
O        3.50455000       2.85917000       0.77797000      -0.41590724       0.50375848      -1.31810180
O       -0.19912000       1.46472000       7.11723000       1.86138514      -0.56544942      -0.58883803
O        5.93015000       1.71822000       1.73948000      -0.80299128      -1.91341362       0.93929053
O        4.87915000       2.81739000       7.21776000      -0.02161231       0.71697090      -0.35884742
O        0.97132000       2.81465000       1.76116000       0.42845588       1.21587790      -1.02551743
O       -2.24280000       0.23190000       5.58780000      -0.11785672      -1.09158923       0.80032993
O        7.97044000       0.17208000       2.95530000       1.54881336      -0.38209756       1.35805466
O        2.83065000       1.42430000       5.91761000      -1.57066905      -0.07302917      -2.94005429
O        3.03528000       1.35672000       3.19002000      -0.00395262       1.20669254      -1.16788184
Zn       5.55783000       0.00859000       5.39483000       0.83086905       0.49668297       0.73690362
Zn       0.29357000       2.90264000       3.41171000      -1.22013881      -0.00148474       2.03398758
Zn       0.71726000       1.28376000       5.34613000       0.41649517       0.48807456       0.35474515
Zn       4.97701000       1.65526000       3.59379000       0.95812860      -0.78800079      -1.69816366
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.62599648 magmom=26.8932224 free_energy=-158.64081361 stress="-0.0683896423387381 0.00800296135490832 0.002940051058570534 0.00800296135490832 -0.08472808507355296 0.008064725981052089 0.002940051058570534 0.008064725981052089 -0.052768669922161934" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.33619000       0.09785000       7.28592000      -2.06899931      -1.25355481       2.30186675
Cr       7.12574000       0.05129000       1.33782000       1.73946031      -0.39068098       1.07044544
Cr       3.54026000       1.35423000       7.56105000      -0.08297497       1.31469932       0.52997917
Cr       2.23320000       1.38746000       1.34555000       3.10367382       2.48137744      -0.99465976
Cr       4.99224000       1.47024000       0.02201000      -2.13802551      -0.14461076      -0.48491525
Cr       0.00068000       2.94695000       0.12577000      -0.53560477       0.04808533      -2.02845169
Cr       7.87600000       1.73888000       4.24224000      -0.74649393      -2.45122277       3.08855146
Cr       3.04060000       2.86113000       4.57721000      -1.43609552       0.69761832      -1.36540287
O       -2.62686000       1.42127000       8.36546000       0.13578800       0.18385980      -0.92350318
O        8.41192000       1.59694000       0.77723000       0.25106310      -0.89625668      -1.38998230
O        2.34767000       2.81772000       8.30155000       0.10749300       0.53863137      -0.36178881
O        3.51491000       0.06124000       0.70284000       0.31519665      -0.40637347      -1.10406448
O       -0.13545000       1.48886000       6.97168000       0.67500438       0.99077241       0.98309637
O        5.94696000       1.49326000       1.74786000      -1.19102128       0.55852555       1.07411253
O        4.83407000       2.92833000       7.27312000      -0.32409819      -0.91446496      -1.01730056
O        1.07714000       0.02216000       1.62893000      -1.32364569      -1.83994567       2.44577381
O       -2.39160000       0.15045000       5.68703000       0.35580499       0.36703740      -0.62155773
O        7.99753000       0.16689000       3.09206000       0.72168561       1.49886878      -2.29858823
O        2.65249000       1.42552000       5.79036000       0.92725679      -0.66739906       1.72888395
O        2.83104000       1.36796000       3.20909000       1.36434136       0.28012833       0.25414152
Zn       5.49644000       0.02201000       5.41222000       1.02299972       0.10063744       0.42958399
Zn       0.36093000       2.90160000       3.37478000      -0.79474764       0.12601214       0.98036804
Zn       0.78583000       1.38633000       5.32514000      -0.79564868       0.11682933      -0.95127965
Zn       4.92083000       1.52540000       3.55188000       0.71758776      -0.33857379      -1.34530853
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.7920234 magmom=26.8683886 free_energy=-158.80440705 stress="-0.04388013978439898 0.002455446639856499 0.004636356943150822 0.002455446639856499 -0.05728628728471332 -0.015329884702559256 0.004636356943150822 -0.015329884702559256 -0.06721782053356" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.44646000       0.18200000       7.33313000       1.54737516      -0.83505410       1.39269100
Cr       7.19725000       2.94997000       1.41497000      -0.45952469      -0.07074778       0.17490816
Cr       3.50312000       1.42383000       7.56220000      -0.34821411       0.10003632       1.48116313
Cr       2.42550000       1.41562000       1.36184000      -1.45475968       0.89361855      -0.93883347
Cr       0.90912000       1.47320000       8.82147000      -0.19272617       0.56299665      -0.12624429
Cr       9.82253000       2.84666000       0.04167000       1.44738304       0.99781177       0.38539289
Cr      -1.99580000       1.74566000       4.39756000       0.06796875      -1.28685872      -1.19119987
Cr       2.98984000       2.83595000       4.63401000      -0.32413271       0.57945736      -1.40369482
O       -2.72421000       1.41437000       8.19077000       0.55830046       0.81303949       0.61940250
O        8.45482000       1.55945000       0.68145000      -0.68305680      -1.32037456      -0.79469787
O        2.26089000       2.85937000       8.38074000       0.72799133       0.71388392      -0.21299006
O        3.64487000       0.14341000       0.35357000      -1.34205680      -1.48858763       0.94619880
O        0.05195000       1.67994000       7.10604000      -1.70953470      -0.36472238      -1.49308757
O        5.70301000       1.23866000       1.77988000       1.30317392       1.00214275      -0.50820013
O        4.72862000       2.91540000       7.25912000       0.05120991      -0.19539105      -1.21641548
O        1.05623000       2.94422000       1.68684000       0.85669648      -0.53193212      -0.54286094
O       -2.37919000       0.10426000       5.68709000      -0.46163241       1.55818733       0.21894212
O        8.13151000       0.31973000       3.04036000       0.44216246      -1.01156899       1.02645582
O        2.70342000       1.32207000       5.84498000      -0.09587529       0.58065973       1.02371110
O        2.85461000       1.46134000       3.26415000       1.14817137      -0.97232848      -0.61475416
Zn       5.47162000       0.04307000       5.43433000       0.78379924      -0.15546614      -0.33380950
Zn       0.37868000       2.90444000       3.42666000      -1.13670499       0.48461252       0.07713209
Zn       0.81309000       1.51098000       5.24503000      -1.12452957      -0.30017138       1.24890367
Zn       4.90244000       1.35854000       3.45456000       0.39851580       0.24675695       0.78188689
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.32106703 magmom=27.0524203 free_energy=-158.33476796 stress="-0.05506676608222295 -0.001294977328382197 -0.0006080442301757997 -0.001294977328382197 -0.06382587789786827 -0.007264307685496343 -0.0006080442301757997 -0.007264307685496343 -0.08540368973283173" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.47567000       0.22060000       7.43136000       0.16061556      -0.65072542      -1.27679218
Cr       7.25022000       2.88647000       1.51196000      -0.61586788      -0.16060227      -0.75135805
Cr       3.45197000       1.49598000       7.64783000       0.25016974      -1.29666651      -0.07671033
Cr       2.54295000       1.49220000       1.32496000      -1.97468456      -0.85491676      -0.06916348
Cr       0.86220000       1.49792000       8.75774000       0.62594963       0.18465513      -0.15535867
Cr       5.78818000       2.79993000       8.81246000       0.35515875       0.99954065       0.78493054
Cr      -2.00919000       1.68833000       4.49788000       0.28960255       1.25368412      -1.68484813
Cr       2.90868000       2.85111000       4.60921000       0.30518461      -0.13510317      -0.18355477
O       -2.75484000       1.52564000       8.16898000       0.97943843       0.04725884      -0.03010268
O        8.45544000       1.33646000       0.45845000       0.76594787       0.54619409       1.94402450
O        2.26684000       0.04008000       8.45194000       0.02865408      -0.97426827      -0.62625304
O        3.57398000       0.03056000       0.22031000       0.33699585       0.47549743       2.46043423
O       -0.09714000       1.76772000       7.07239000      -0.52802919      -1.02533537      -1.58874746
O        5.72159000       1.20488000       1.66166000       0.64203645       0.86788629       1.04963739
O        4.66881000       2.87211000       7.16137000       0.65492881       0.87478907       0.05415947
O        1.18398000       2.79984000       1.62727000      -0.81076203       0.99413555       0.74231057
O       -2.32887000       0.27159000       5.68288000      -0.77075312      -1.17289975       1.49564757
O        8.25663000       0.27327000       3.15653000      -0.25800874      -0.79723103      -0.09012816
O        2.80400000       1.31045000       5.93883000      -1.86306466       1.01093419      -1.75823219
O        3.04833000       1.41050000       3.25499000      -0.50403398      -0.17720491      -0.55129580
Zn       5.48022000       0.05316000       5.42378000       0.67584262      -0.20388720      -0.37516852
Zn       0.34209000       2.93151000       3.48825000      -0.21440899       0.80472115      -2.23118919
Zn       0.77163000       1.61494000       5.21408000      -0.16982756      -1.02078363       2.55617900
Zn       4.91839000       1.20877000       3.40100000       1.63891575       0.41032775       0.36157939
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.76253675 magmom=27.0264414 free_energy=-158.77509239 stress="-0.0782632373747842 -0.015061945865837466 0.023588771243665374 -0.015061945865837466 -0.08533258043781337 0.01319819635705422 0.023588771243665374 0.01319819635705422 -0.04415325833095567" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.47091000       0.21219000       7.46177000      -0.45412603      -1.19094971       0.33510835
Cr       7.25668000       2.83753000       1.56135000       0.51143729       0.47116464      -1.78117139
Cr       3.42267000       1.49252000       7.72146000       1.54097783      -0.83532331      -2.22843474
Cr       2.50887000       1.51164000       1.29132000      -2.65754607      -1.39669720       0.47585046
Cr       0.85671000       1.53688000       8.69211000      -0.30999604      -0.55428696       0.34966655
Cr       5.83974000       2.81936000       8.77278000       0.11728654       0.82336785       1.43259357
Cr      -2.00675000       1.66612000       4.50980000      -0.29967194      -0.72905051       0.98604439
Cr       2.84853000       2.87543000       4.54721000       0.73514644       1.00666691      -2.28354714
O       -2.61021000       1.63493000       8.22021000       0.94052084      -0.62542289       0.18727679
O        8.54092000       1.19339000       0.57961000      -0.84361738       1.20788966       0.91324163
O        2.29429000       0.00161000       8.42746000       0.37601622       0.28887801      -0.46954551
O        3.52345000       2.93844000       0.52120000       1.34907676       0.62777379      -1.07249408
O       -0.36343000       1.65872000       6.85001000       1.59811656       0.31540070       1.67582144
O        5.97765000       1.36416000       1.64339000      -0.78939568      -0.10402304       1.34640420
O        4.70623000       2.95765000       7.17445000      -0.46996137      -0.16775090      -0.63113364
O        1.23582000       2.87667000       1.61725000      -1.43487875       1.13546168       1.02422926
O       -2.35578000       0.27188000       5.82860000      -1.14621053      -1.05390345      -1.14920229
O        8.19489000       0.06797000       3.24846000      -0.20152407       1.16510178      -1.33457840
O        2.62254000       1.47426000       5.74322000       0.04216923      -1.14833459       2.91300919
O        3.09878000       1.33979000       3.12279000       0.42259080       0.60196332       0.41482676
Zn       5.51964000       0.04625000       5.37722000       0.27954617      -0.41044026       0.74902743
Zn       0.29863000       0.03807000       3.46174000       0.45683912       0.38532682      -1.52297405
Zn       0.70912000       1.66529000       5.29713000      -0.22605787      -0.69843257       0.15427468
Zn       5.01943000       1.08891000       3.38971000       0.46326192       0.88562023      -0.48429343
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.90976186 magmom=27.1875227 free_energy=-158.92169167 stress="-0.08130160477248677 -0.019369700111155186 0.019528532194145472 -0.019369700111155186 -0.06842511206115336 0.013202318543031883 0.019528532194145472 0.013202318543031883 -0.05073054080605394" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.48427000       0.13648000       7.46579000       0.50215327      -0.31346958       0.59490571
Cr       7.28487000       2.84177000       1.52464000       0.78582090       1.15343403      -2.34799736
Cr       3.46491000       1.43846000       7.64962000       0.42818353       0.18316561      -0.72639117
Cr       2.33941000       1.46835000       1.30077000       1.95736251       1.74329679       0.91252775
Cr       0.85984000       1.55349000       8.66747000       0.01436133      -0.90589477       1.73596868
Cr      -3.98224000       2.89331000       8.81458000      -0.95397108       0.40542352       0.87311873
Cr      -2.01634000       1.61222000       4.54203000      -0.13528343      -1.82313038      -0.57623010
Cr       2.82253000       2.93963000       4.38790000       0.21310560      -0.25145702       1.25997508
O       -2.38600000       1.64818000       8.34887000      -1.97169769      -0.36331320      -0.44412955
O        8.56674000       1.25598000       0.83402000      -1.07007597       0.67484777      -1.30092504
O        2.26079000       2.86601000       8.32718000       0.80768377       0.78582592       0.32717691
O        3.74182000       0.08521000       0.64478000      -1.47856863       0.33687516      -0.86709111
O       -0.36012000       1.59119000       7.00326000       1.50548327       0.51679427      -0.31491522
O        6.08785000       1.45948000       1.80009000      -1.42572053      -1.51027130      -0.45747411
O        4.71088000       0.02342000       7.21743000       0.26157477      -1.02523223      -1.04326078
O        1.05303000       0.17337000       1.69139000       0.32654604      -1.70080499      -0.39588524
O       -2.46255000       0.05083000       5.81538000       0.76679932       0.79096541       0.56469507
O        8.02088000       0.02220000       3.20217000       1.38976084       0.88410193       1.33798400
O        2.52041000       1.51881000       5.88380000       0.65368762      -0.34429347      -0.76778447
O        3.12604000       1.39981000       3.06370000       0.40743129       0.52342074       0.59379402
Zn       5.56116000       0.01133000       5.34663000      -1.27858750      -0.54696133       1.16585386
Zn       0.27217000       0.12986000       3.37654000      -1.01789738       0.05275824       0.95950174
Zn       0.62847000       1.67850000       5.38596000       0.25008920      -0.24879139      -0.78924876
Zn       5.16258000       1.01503000       3.37039000      -0.93824105       0.98271025      -0.29416863
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.88948539 magmom=26.8943567 free_energy=-158.90307504 stress="-0.056988105190556027 -0.008270938121281067 0.00449942482396258 -0.008270938121281067 -0.0686937797313788 -0.0016543363793915125 0.00449942482396258 -0.0016543363793915125 -0.07432270407275188" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.46592000       0.04252000       7.49129000       1.15632464       0.85801277       1.91678259
Cr       7.33501000       2.91224000       1.39902000      -1.07477004      -0.37682499       0.48930614
Cr       3.53087000       1.39100000       7.51022000      -0.28774851       0.02640483       0.74731311
Cr       2.26436000       1.50892000       1.37888000       1.76993986       1.08367366       0.01740915
Cr       0.88225000       1.53661000       8.76285000       2.41549367       0.39214267       2.84975774
Cr       0.04603000       0.03472000       0.04497000      -1.94577958      -0.07399950      -2.16098696
Cr      -2.04722000       1.47271000       4.55191000      -0.15045036       0.88485808       0.27907112
Cr       2.81954000       0.04238000       4.29597000      -0.10641560       0.20904909       3.37108446
O       -2.57917000       1.60289000       8.40537000       0.19270412      -0.29030419      -1.21849876
O        8.48760000       1.43568000       0.78155000       0.31780248      -0.48050552      -1.28967726
O        2.29781000       2.90625000       8.31674000       0.61043150       0.15054765       0.13871271
O        3.77391000       0.18779000       0.54783000      -2.06459015      -1.47186626       0.09095538
O       -0.10147000       1.61151000       7.23318000      -1.71022222      -0.25269225      -2.88388802
O        6.02284000       1.33365000       1.70439000      -0.13020643       1.07771419      -0.47579272
O        4.78916000       2.84031000       7.21102000       0.15286776       0.42020721      -0.83944964
O        0.94143000       0.13660000       1.61741000       1.61593756      -0.68560466       2.87900271
O       -2.34300000       2.90853000       5.83721000      -0.43584000       0.53142458       0.08356034
O        8.02741000       0.09295000       3.29987000       0.47625653      -1.56518398      -2.02083713
O        2.61082000       1.46908000       5.87261000      -0.50676467       0.15755259      -2.04479961
O        3.15497000       1.54842000       3.13480000       0.30329760      -0.65921422      -1.72102695
Zn       5.53927000       2.90325000       5.35746000      -0.21274775      -0.58525902       0.86585305
Zn       0.20804000       0.22192000       3.35855000      -0.60844773      -0.16590792       1.26773117
Zn       0.55832000       1.67702000       5.41189000       1.05018936      -0.14898357      -0.46492197
Zn       5.25388000       0.99600000       3.36935000      -0.82726204       0.96475876       0.12333938
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.89304781 magmom=26.8819573 free_energy=-158.90303631 stress="-0.05531668281724562 0.013944193124503743 -0.0048019139900808624 0.013944193124503743 -0.0642065298198115 -0.003381045378939036 -0.0048019139900808624 -0.003381045378939036 -0.0810140897607086" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.39090000       0.00057000       7.58795000      -0.94464241       0.80491663      -0.64658260
Cr       7.32557000       0.00026000       1.30062000       0.08299914      -0.58116948       0.54293973
Cr       3.57037000       1.35662000       7.38708000      -0.78849401       0.58691505       0.42368296
Cr       2.30099000       1.59378000       1.45029000      -0.01066448      -1.51689927      -3.17434559
Cr       5.02946000       1.52794000       0.09109000      -2.53029394       0.09285677      -4.01427947
Cr       9.80729000       0.11761000       0.04556000       1.96432431      -1.46136108      -0.48828055
Cr      -2.08124000       1.37249000       4.55806000       0.21610456       1.14472018      -0.71407348
Cr       2.82979000       0.10059000       4.35847000       0.33105314      -1.72243470      -1.48646577
O       -2.83492000       1.51913000       8.30305000       1.63595927       0.45480566       0.49129987
O        8.51277000       1.54165000       0.46601000      -0.31909955      -0.51181127       0.75570548
O        2.43311000       0.00279000       8.33996000      -0.26878388      -0.72541788      -1.04250174
O        3.46457000       0.10178000       0.48604000       0.19031067       0.01416515       1.89146821
O       -0.08173000       1.57690000       7.17934000      -0.39958045      -0.57209284       0.41496529
O        6.02121000       1.39547000       1.55902000       1.44270819       0.41850696       4.71414751
O        4.88515000       2.77511000       7.15546000      -0.66154858       0.99171892      -0.54218763
O        1.05420000       2.94721000       1.75798000      -1.12032904       1.85908258       0.30987293
O       -2.20780000       2.91213000       5.84824000      -0.80435547      -0.65815483      -0.11392413
O        8.07012000       2.89963000       3.16796000      -0.44598490      -0.10765901      -0.58811827
O        2.68720000       1.46853000       5.56250000      -0.37260593       1.77407492       2.97205549
O        3.16075000       1.59338000       3.05187000       1.38022277      -0.40570750       0.94053375
Zn       5.49993000       2.80735000       5.39194000       1.01466686      -0.30591868      -0.51229662
Zn       0.12666000       0.29883000       3.43122000       0.22928559      -0.51707867       0.54721901
Zn       0.53402000       1.66826000       5.38945000       0.78319562      -0.02137847      -0.42052092
Zn       5.29553000       1.02624000       3.39140000      -0.60444747       0.96532085      -0.26031347
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.18186281 magmom=26.89082 free_energy=-159.19090163 stress="-0.05782104752829508 -0.005115776952173587 0.01624463910664499 -0.005115776952173587 -0.06743771313180805 0.018043483861077198 0.01624463910664499 0.018043483861077198 -0.044630696904249825" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.37239000       0.00534000       7.63293000      -1.74408203      -0.32852966      -1.02553771
Cr       7.32005000       0.01339000       1.25386000       0.02907396       0.26698942       0.01882993
Cr       3.57133000       1.36597000       7.30212000      -1.01120199       1.52385654       2.17039605
Cr       2.31182000       1.59451000       1.39474000      -1.72439217      -1.26533878       1.15990556
Cr       5.02513000       1.51992000       0.10062000      -0.24834796      -0.16811017      -0.05669352
Cr       9.81590000       0.10478000       0.00517000       1.66866408      -1.09440818       0.14209274
Cr       7.76620000       1.34599000       4.52847000       0.09192572      -0.05311124      -1.68418519
Cr       2.86519000       0.09591000       4.37368000       0.40325151       0.52331798      -0.93049904
O       -2.78753000       1.51006000       8.32194000       1.21996702       0.40371509       0.36843937
O        8.49993000       1.52270000       0.30566000      -0.64821122      -0.16448798       1.62701942
O        2.42924000       2.91379000       8.23607000      -0.39677501       0.04744428      -0.16319115
O        3.31768000       0.02836000       0.67107000       2.14810244       1.32746431      -0.99873584
O       -0.15573000       1.46361000       7.26518000       0.75684624       0.45748104      -0.50693315
O        6.14017000       1.56308000       1.86885000      -0.47004506      -0.69760436      -2.61528175
O        4.82225000       2.90690000       7.11015000       0.48150811      -0.37678807      -0.49591970
O        1.04759000       0.12114000       1.86960000      -0.65896825      -0.04951270      -0.85423716
O       -2.18870000       2.83500000       5.78151000      -0.32239011       0.06705353       1.23323547
O        8.01719000       2.74006000       2.99581000       1.26720016       1.00563124       1.88607796
O        2.70380000       1.65104000       5.65555000      -1.19161300      -1.24401497       0.29311379
O        3.29237000       1.54007000       3.08730000      -0.09979962       0.22868206      -0.38766528
Zn       5.50901000       2.70673000       5.38235000       1.07942447       0.00932361      -0.66512890
Zn       0.06716000       0.33851000       3.52995000      -0.03654569      -1.00477597      -0.94893398
Zn       0.54950000       1.66105000       5.34175000       0.58940230       0.23730267       1.30216839
Zn       5.29948000       1.09829000       3.42784000      -1.18299389       0.34842033       1.13166369
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.11628018 magmom=26.8647956 free_energy=-159.13108445 stress="-0.0650027907272781 -0.014513310004729286 0.0018473073639797305 -0.014513310004729286 -0.0646166829961023 0.006393891676490003 0.0018473073639797305 0.006393891676490003 -0.035593815425620776" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.44233000       2.95655000       7.60115000       1.81551800       0.08066076       0.22394524
Cr       7.33313000       0.03627000       1.23493000       0.03065488      -0.21426182       0.44551921
Cr       3.52537000       1.47883000       7.33447000      -0.71958833       0.30884768       1.88722783
Cr       2.24250000       1.53405000       1.39059000       2.16333120       1.67777560       1.47163005
Cr       4.99831000       1.50240000       0.07159000      -0.15974000      -0.02888402       0.52966816
Cr      -3.99506000       0.01723000       8.81488000      -1.30173522       0.46322036       0.15596529
Cr       7.75666000       1.32223000       4.41730000      -0.08731363      -0.13560026       1.14904093
Cr       2.94099000       0.08916000       4.34155000      -0.78514477      -0.19424942       1.46025323
O       -2.54037000       1.56796000       8.45106000      -0.89615272      -0.41026658      -1.27291829
O        8.42156000       1.45144000       0.43156000       0.62989576       0.31360790      -0.40295418
O        2.25273000       2.85434000       8.15295000       0.90606094       0.85413896       0.85380158
O        3.56725000       0.14766000       0.73966000      -0.66760177      -0.61616319      -0.61475630
O       -0.13057000       1.43108000       7.37246000      -0.76958088       0.85212288      -2.77108503
O        6.15814000       1.58159000       1.68908000      -1.22192423      -1.39264829       1.10560963
O        4.80873000       0.03682000       7.06991000       0.37610302      -0.85711097      -0.58754571
O        0.89434000       0.28147000       1.74864000      -0.00355040      -1.73979439       0.89002385
O       -2.21555000       2.76096000       5.81263000      -0.61834818       0.50345139      -0.13760237
O        8.08191000       2.79580000       3.13518000      -0.64761974       0.48090323      -1.33181478
O        2.51428000       1.67454000       5.76423000       0.45294366      -0.77243755      -1.58117029
O        3.32116000       1.52275000       3.12489000      -0.64450204       0.52193299      -1.09972463
Zn       5.57849000       2.59219000       5.32129000       0.64810613       0.82226027       1.22866154
Zn       0.01150000       0.32704000       3.60187000       1.49358609      -0.91952676      -1.55518415
Zn       0.60235000       1.66759000       5.34081000       0.07800793       0.20949375       1.76468201
Zn       5.25137000       1.20685000       3.53000000      -0.07140570       0.19252747      -1.81127281
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.97210992 magmom=26.8620833 free_energy=-157.98752899 stress="-0.06907264941535714 -0.0022945032540572195 0.002253315285675151 -0.0022945032540572195 -0.0728146630811204 -0.017704991772902048 0.002253315285675151 -0.017704991772902048 -0.06464134391643221" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.43177000       2.94520000       7.54732000       1.03949960       1.44079692      -0.12861807
Cr       7.34060000       0.03943000       1.25503000      -0.75651061      -1.44810058       0.29105782
Cr       3.43884000       1.64843000       7.47229000       0.99532743      -1.94456475      -1.24422739
Cr       2.24191000       1.52768000       1.49036000      -0.85796975       0.27093591      -2.00634874
Cr       4.94114000       1.49032000       0.02485000      -0.02312963       1.42586846      -1.58070946
Cr      -3.93374000       2.89635000       8.76620000      -2.14975093       0.82686830      -0.67033470
Cr       7.74259000       1.31292000       4.35914000       0.15768136       1.77783459       2.11770541
Cr       2.99926000       0.06845000       4.37101000      -0.88968955       0.01298558       0.19962577
O       -2.48741000       1.55604000       8.43107000      -0.23161936      -0.70906469      -0.66879350
O        8.52249000       1.44482000       0.50495000      -0.60833575       0.32094383      -0.73370264
O        2.17151000       2.93947000       8.25644000       0.90582325       0.92302556      -0.14236332
O        3.78281000       0.19025000       0.63459000      -2.66494361      -2.08116149      -0.04662475
O       -0.19003000       1.56519000       7.11143000       0.16185721      -0.75778856       0.69120989
O        5.99511000       1.35964000       1.55179000       0.70826234       1.20629041       2.91135822
O        4.86129000       2.92993000       7.05022000      -0.76633190       0.32371523      -0.22146711
O        0.76007000       0.16644000       1.64978000       2.11819980      -0.40601387       2.44377394
O       -2.31261000       2.79034000       5.79549000       0.32852009       0.24381309      -0.26403483
O        7.98311000       2.92401000       3.11856000       0.11497473      -1.57318027      -1.67898829
O        2.52457000       1.52598000       5.58699000       1.61001345       0.43245154       2.09993370
O        3.12369000       1.58511000       3.07019000       1.56659475      -0.49821945       1.32374086
Zn       5.69474000       2.50133000       5.29945000      -0.59302336       1.83985287       2.49607043
Zn       0.03244000       0.25906000       3.61476000       1.02508551      -0.64354425      -1.34783919
Zn       0.64873000       1.68971000       5.41822000      -0.58982527       0.02971257      -0.54075630
Zn       5.18192000       1.34050000       3.57695000      -0.60070977      -1.01345695      -3.29966774
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.23423051 magmom=26.8581177 free_energy=-158.24611896 stress="-0.05995869923631331 0.002084917584387211 0.0042514327206939605 0.002084917584387211 -0.07810407193903302 -0.012985797938813616 0.0042514327206939605 -0.012985797938813616 -0.0704874548310473" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.36899000       0.04536000       7.47905000      -2.13384855       0.11171828       0.65074016
Cr       7.27912000       2.93303000       1.28607000      -1.36153575       0.06595236      -0.72245748
Cr       3.40659000       1.72295000       7.54428000       1.54003533      -2.33140550      -0.51474866
Cr       2.21444000       1.53468000       1.51718000       1.24156773      -1.47254215      -2.43413605
Cr       0.81932000       1.53180000       8.78373000       0.56175990      -0.37235339       1.28362014
Cr      -3.98744000       2.86378000       8.71116000      -0.11991148       1.02794788       1.06564767
Cr       7.73778000       1.38282000       4.39299000       0.76570214      -0.03042370      -1.46408642
Cr       2.99602000       0.03128000       4.42528000      -0.38507421       0.09670542       1.39628774
O       -2.59282000       1.43900000       8.29216000       0.03563410       0.25189355       0.24983740
O        8.58995000       1.50480000       0.40987000      -1.25932296      -0.44976514       0.97251149
O        2.27875000       0.18747000       8.35256000       0.15099497      -0.31997539      -0.95052254
O        3.57758000       2.91584000       0.45544000      -1.19798042       0.42040030       0.86733066
O       -0.26969000       1.56940000       7.02023000       1.60381628      -0.92836209       0.85669838
O        5.92830000       1.32598000       1.79232000       0.35541387       0.93344226      -1.75984067
O        4.79336000       2.91351000       7.09843000       0.59931155       1.27687721      -0.72469017
O        0.98731000       2.89422000       1.79627000      -1.01533856       1.33886113      -0.12213546
O       -2.25021000       2.90648000       5.71104000       0.59122435      -0.17664593       0.73332668
O        7.85473000       2.83556000       2.99024000       2.19881268       0.29503952       2.99740596
O        2.95357000       1.47312000       5.72095000      -1.89128898       0.91760338       0.32594553
O        3.07538000       1.56059000       3.19672000       0.54868725      -0.80785507      -1.25998753
Zn       5.77328000       2.49798000       5.38389000      -2.01891046       1.18425894       0.97763490
Zn       0.12103000       0.15610000       3.57173000      -0.14139385      -0.24365853      -0.48793155
Zn       0.67264000       1.71452000       5.45484000       1.17741157      -0.34191129      -1.65933071
Zn       5.09113000       1.42980000       3.48214000       0.15423351      -0.44580204      -0.27711945
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.67542723 magmom=26.9704309 free_energy=-158.68982843 stress="-0.06178650757653099 -0.01738316011382907 -0.005660895179878036 -0.01738316011382907 -0.0819950871860831 0.013564176544498983 -0.005660895179878036 0.013564176544498983 -0.0892704739747005" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.42279000       0.09214000       7.43945000      -0.02680455      -1.68091431       1.30148146
Cr       7.16753000       2.88090000       1.31714000       1.44799348       1.54832286       0.66332269
Cr       3.47654000       1.66961000       7.57256000       1.31191043      -0.60086174       0.16643876
Cr       2.22905000       1.46081000       1.41731000       0.70990771      -0.88828440      -1.16775054
Cr       0.80380000       1.55481000       8.78082000       0.88391710      -0.18432627       2.25410474
Cr       5.80546000       2.89023000       8.71836000       0.59217818       0.52128018       2.09462143
Cr       7.77697000       1.43535000       4.37529000       0.30889723      -0.66485896       1.08920304
Cr       2.96760000       2.95464000       4.53536000      -0.03438406       1.11576664      -0.92812703
O       -2.73498000       1.37608000       8.24565000       0.38869587       0.50234120       0.05483975
O        8.49371000       1.50157000       0.45586000      -0.44100516       0.09359980       1.22321299
O        2.32666000       0.25733000       8.31643000       0.12765373      -1.16705654      -0.54060442
O        3.29599000       2.78372000       0.42352000       0.69945218       1.07334365       1.50296081
O       -0.10694000       1.45858000       7.18189000      -0.65322176       0.76779117      -2.88403451
O        5.93714000       1.47326000       1.65949000      -0.61142626      -0.36909643       0.65458827
O        4.81459000       0.11162000       7.11433000      -0.41339279       0.22048452      -0.55712805
O        1.08804000       2.92270000       1.84773000      -1.41042272       0.01518739      -0.74184467
O       -2.04633000       0.02014000       5.69294000      -1.40988157      -0.77913568      -0.33077091
O        8.01009000       2.84785000       3.20176000       0.28248697       1.29691361      -3.11489020
O        3.04664000       1.57794000       5.79144000      -1.96548070      -1.27987751      -0.54899323
O        3.08428000       1.43775000       3.18763000       0.02147621       0.43050169      -0.72046527
Zn       5.75269000       2.55531000       5.49436000      -0.46545597       0.71174036      -0.60261708
Zn       0.19073000       0.06139000       3.52578000      -0.24929683       0.17897272       0.15514817
Zn       0.74527000       1.71887000       5.39960000       0.00957921      -0.73554175       0.42393814
Zn       5.02546000       1.47669000       3.39059000       0.89662407      -0.12629222       0.55336563
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.18816245 magmom=27.0411718 free_energy=-159.19818495 stress="-0.056372009950377625 -0.0060258925730543285 -0.002198374763602093 -0.0060258925730543285 -0.0680514954684327 -0.005906509848630043 -0.002198374763602093 -0.005906509848630043 -0.058845851022918644" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.48006000       0.04831000       7.45366000       1.39991988      -0.67700316       0.36133328
Cr       7.14430000       2.92571000       1.38922000       0.70316172       1.40062697      -1.61277283
Cr       3.59006000       1.58370000       7.58971000      -2.35568489       0.84457142      -0.25238144
Cr       2.27098000       1.34267000       1.29201000      -1.86812606       1.56391321       0.88834360
Cr       0.82685000       1.55849000       8.85074000      -0.61490040      -0.26879382      -2.34298690
Cr       5.76594000       2.94933000       8.83105000      -0.18997057       0.06199571       1.53107197
Cr       7.84956000       1.46040000       4.38118000       0.32382138       0.32707005      -1.21230948
Cr       2.94252000       0.01295000       4.57585000       0.41215063      -0.56385093      -2.92654876
O       -2.84696000       1.41389000       8.26743000       1.42087889       0.57597166      -0.41946759
O        8.39166000       1.51638000       0.64712000       0.34057521       0.04672730      -0.73986271
O        2.31431000       0.12067000       8.22732000       0.68236061      -0.00903598       0.49134151
O        3.29192000       2.85328000       0.57598000       1.34231895      -0.14121201      -1.11648346
O       -0.02883000       1.49259000       7.07954000      -1.65858254       0.15035617       0.17586905
O        5.86519000       1.52226000       1.55966000       0.53605386      -0.68192725       3.39797629
O        4.82659000       0.25072000       7.14562000       0.50145114      -1.87879944      -0.46805763
O        0.93067000       0.01847000       1.67736000       0.30028066      -1.23371891       0.58397641
O       -2.06665000       2.92709000       5.63977000      -1.32085700       0.25647100       0.79230096
O        8.10754000       0.06691000       3.01211000      -0.03202441      -0.80421356       0.99847950
O        2.81526000       1.47601000       5.76007000      -0.26648673       0.58553051       1.85385301
O        3.03748000       1.39953000       3.07293000       0.61382585       0.41591269       0.86609094
Zn       5.70666000       2.64071000       5.54613000       0.05616587       0.41090499      -1.41950473
Zn       0.23882000       2.95299000       3.50141000      -0.13079093       0.42643769      -0.78613353
Zn       0.81509000       1.68659000       5.34968000      -0.53188500      -0.76124148       0.75219956
Zn       5.00894000       1.50804000       3.35943000       0.33634390      -0.04669283       0.60367299
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.63788655 magmom=27.1875636 free_energy=-159.65145904 stress="-0.06681439073586562 0.013589801696849228 0.0017431656995503203 0.013589801696849228 -0.05494455929961352 -0.0094368122488584 0.0017431656995503203 -0.0094368122488584 -0.04958456558948685" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.46407000       2.92702000       7.47849000      -0.88617720       1.49392027      -0.16441799
Cr       7.17113000       0.09281000       1.38742000      -0.58788114      -1.01063564      -0.69759375
Cr       3.58918000       1.52734000       7.57528000      -0.93511489      -0.20035892       0.44037893
Cr       2.21909000       1.30614000       1.23679000       0.78823212       1.23836611       0.95116211
Cr       0.84696000       1.54430000       8.82429000       0.34978317      -0.83841017      -0.30432964
Cr       9.76731000       0.06051000       0.13488000      -0.28437313      -0.15364984      -2.25222198
Cr      -1.91803000       1.49836000       4.33955000      -0.45681407       0.46153677       0.56364368
Cr       2.93376000       0.02497000       4.45880000      -0.00023259      -0.89429625       0.68573967
O       -2.72221000       1.53609000       8.26366000       0.59505048      -0.67734500       0.06259268
O        8.37623000       1.55378000       0.67104000      -0.20259392      -0.16143889      -0.46199414
O        2.31314000       2.92214000       8.28020000       0.13596867       0.88443823       0.72309626
O        3.58488000       2.93992000       0.51169000      -1.48657389       0.11282118       0.03218521
O       -0.26355000       1.55526000       7.09752000       1.46589398      -1.27057005      -0.65378587
O        5.83058000       1.45133000       1.79510000       1.14879233       0.74985530      -1.95232040
O        4.86117000       0.06982000       7.22273000      -0.70255900      -0.20285698      -0.40771878
O        0.92104000       2.80647000       1.62928000       1.74108097       0.01761382       2.58944418
O       -2.27097000       2.92998000       5.66593000       0.25259317       0.46791047       0.47636977
O        8.11963000       0.11773000       3.01277000       0.59425417      -1.05502045       0.66225557
O        2.61255000       1.39187000       5.95210000       0.95885884       0.53143153      -1.67909842
O        3.01846000       1.44078000       3.09631000       0.11419963       0.34227286      -0.26995630
Zn       5.65659000       2.74699000       5.50230000      -0.24127829       0.26271755      -0.99195158
Zn       0.27954000       2.90929000       3.46033000      -0.31540478       0.41437493      -0.22953518
Zn       0.84883000       1.61312000       5.32259000      -1.69097573      -0.46667616       0.84384097
Zn       5.01326000       1.53538000       3.39856000      -0.35472889      -0.04600067       2.03421502
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.46755486 magmom=26.8556941 free_energy=-158.47632846 stress="-0.07709460177263373 -0.0030763938045350364 0.012497985889971116 -0.0030763938045350364 -0.10016943871011204 0.007384135279725085 0.012497985889971116 0.007384135279725085 -0.05772277562246651" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.47569000       2.91746000       7.47283000       0.03390629       0.72832304       0.10324447
Cr       7.17917000       0.16331000       1.35730000       1.06358056      -2.15199198       1.48621424
Cr       3.50752000       1.46060000       7.56310000       0.06098805      -1.02328650       0.27319924
Cr       2.20830000       1.33552000       1.26120000       3.06373771      -1.19041364       0.94370400
Cr       0.88024000       1.48834000       8.77302000      -0.18617290       0.16031313       0.29962473
Cr       9.71083000       0.11089000       0.19025000       2.89407820      -1.19423128      -0.49018711
Cr      -1.85238000       1.55170000       4.33758000      -1.37362313      -1.22015305       3.22155332
Cr       2.92163000       2.95730000       4.35352000      -0.36076191       0.31773108       2.42948983
O       -2.54976000       1.53569000       8.32662000      -1.23845438      -1.03155777      -0.27043006
O        8.40056000       1.55782000       0.56539000      -1.36690279       0.05949461       1.16341511
O        2.26625000       2.90657000       8.47513000      -0.01704312       0.95826195      -2.09857427
O        3.74277000       0.06282000       0.37186000      -1.45887517      -0.77962456       0.86432230
O       -0.27297000       1.42409000       7.09864000       1.78514413       0.54873734      -1.22842100
O        5.96494000       1.54082000       1.69342000      -1.43264130       0.92616362       1.22241561
O        4.79655000       2.79658000       7.31669000      -0.13479207       1.90606133      -1.88608792
O        1.16149000       2.69285000       1.83696000      -1.91939593       2.43195825      -1.47940599
O       -2.34541000       0.07090000       5.75268000       0.16044102      -0.20386404      -0.82924042
O        8.15939000       0.01183000       3.16287000       0.05803088       1.37818367      -3.00223682
O        2.67855000       1.41983000       5.85740000       0.01037607       0.25086886      -1.06037880
O        2.99477000       1.50306000       3.13528000       0.94641437      -0.83485113      -1.66293786
Zn       5.58501000       2.87556000       5.38295000       0.33821776       0.41599495       0.77962868
Zn       0.30464000       2.88865000       3.43891000      -0.62239935       0.36775207       1.44249087
Zn       0.79497000       1.50725000       5.32188000      -0.83158152      -0.31428523       0.83510400
Zn       5.01509000       1.55577000       3.54422000       0.52772856      -0.50558473      -1.05650615
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.78765174 magmom=26.8559136 free_energy=-158.79707943 stress="-0.05498855094141192 -0.0040579754975788 -0.002346363441580435 -0.0040579754975788 -0.0772932215414337 0.016120445870133622 -0.002346363441580435 0.016120445870133622 -0.06931579909370253" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.48284000       0.00629000       7.45365000       0.73065174      -0.76016842       0.49912054
Cr       7.21229000       0.12414000       1.40649000      -1.05705450       0.49730546      -0.98639837
Cr       3.42155000       1.34890000       7.53808000       1.83363781       2.15456603      -1.40148926
Cr       2.36295000       1.33948000       1.34790000       0.00639363       1.80275193      -2.33350836
Cr       0.90849000       1.43957000       8.74648000      -0.96474800       1.50186245       1.11596051
Cr       9.77944000       0.08446000       0.18568000       0.29787511      -0.92458562      -2.06856471
Cr      -1.86908000       1.56891000       4.47734000      -0.64991210       0.27504666      -1.78464111
Cr       2.88866000       2.94071000       4.35711000      -0.07213174       0.22960541      -1.11698331
O       -2.63222000       1.33424000       8.40613000       0.25494149       0.83743460      -1.10688699
O        8.36637000       1.56526000       0.58561000      -0.44467199       0.52569705       0.03492107
O        2.22700000       0.08797000       8.35952000       0.08004537      -1.62934177      -0.35619858
O        3.60511000       0.03210000       0.36460000      -0.17424805      -0.94825330       0.63055350
O        0.00598000       1.30612000       6.99009000      -1.71093658       0.51600864       2.00737650
O        5.89965000       1.74579000       1.69463000      -0.60625311      -1.74040141       0.95557173
O        4.69515000       2.89512000       7.19984000       0.35169481      -0.03839916      -0.45563544
O        1.13421000       2.94445000       1.67430000      -0.49898140      -1.53510646       1.98783234
O       -2.27274000       0.13287000       5.70838000      -0.74118381      -0.71522559       0.36091712
O        8.16350000       0.05772000       2.98476000       0.95315428       0.12970485       2.38461070
O        2.83642000       1.48080000       5.56687000      -0.89706853      -0.68448390       2.73343805
O        3.10406000       1.43350000       3.00855000       1.22226954       0.27070021       1.50516525
Zn       5.51537000       0.07647000       5.28323000       0.92297594      -0.09059329       2.73704995
Zn       0.29998000       2.88658000       3.50098000      -0.35491712       0.08297429      -0.95168736
Zn       0.69040000       1.37701000       5.34060000       1.29303218       0.22918976      -1.30982610
Zn       5.04805000       1.55235000       3.65784000       0.22543504       0.01371157      -3.08069768
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.70242512 magmom=26.8560727 free_energy=-158.71507453 stress="-0.04953588985736872 -0.0018413734052160251 0.002352630110229605 -0.0018413734052160251 -0.07122901189446691 0.007816690574193154 0.002352630110229605 0.007816690574193154 -0.06180033115235432" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.43820000       0.01770000       7.45104000      -0.34603157      -1.52775464       0.61356521
Cr       7.18449000       0.09148000       1.44600000      -0.03702864       0.51224611      -0.28584473
Cr       3.42298000       1.35134000       7.44043000       0.60007616       2.75488676       0.82766005
Cr       2.51196000       1.40918000       1.34095000      -3.67596602      -0.44820399      -0.02102274
Cr       0.89710000       1.46196000       8.78959000       0.53700120       0.23027897       1.91093057
Cr       0.00274000       2.95936000       0.06389000      -1.43220235      -0.62224858      -0.68396627
Cr      -1.94337000       1.58408000       4.52720000      -0.22770343      -0.18346420      -2.20744401
Cr       2.85405000       2.93853000       4.34053000       0.38740762      -0.96359867       0.20115058
O       -2.72845000       1.27501000       8.30630000       1.56604928       1.53079743      -0.39673174
O        8.33273000       1.62311000       0.59375000      -0.24038348      -0.44973496      -0.22649615
O        2.18897000       0.02493000       8.18242000       0.43834107      -0.48555939       0.86592163
O        3.45081000       2.81851000       0.45836000       1.35442247       0.92972815      -0.04437665
O       -0.03137000       1.31842000       7.19223000      -1.29119527       0.76537652      -2.53768261
O        5.79257000       1.67216000       1.80492000       1.30598898      -0.56624286      -0.73658263
O        4.68943000       0.05523000       7.06958000       1.08760608      -1.55539783       0.61583631
O        1.01563000       0.07499000       1.72079000       1.62317651      -0.90929039       1.09713963
O       -2.22923000       0.07469000       5.70060000      -0.70076125       0.50338037       1.59666208
O        8.21730000       0.15799000       3.14572000      -0.74450538      -0.58533835      -0.20336869
O        2.85070000       1.43153000       5.63062000      -1.55448474       0.12711751       0.17307154
O        3.31460000       1.38442000       3.07988000      -1.47301325       0.71028719      -0.81418716
Zn       5.49284000       0.22382000       5.31045000       1.00364835      -1.00261222       2.03256965
Zn       0.27792000       2.88649000       3.53789000      -0.21240562      -0.36157808      -1.74341376
Zn       0.63454000       1.26296000       5.31651000       0.91131764       0.77799558       1.64439607
Zn       5.10686000       1.55404000       3.62409000       1.12064563       0.81892955      -1.67778619
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.28489325 magmom=26.8570596 free_energy=-159.29662523 stress="-0.05800884134334261 0.011562407870332097 0.01092097321409123 0.011562407870332097 -0.07708839541568725 -0.0062431690302692504 0.01092097321409123 -0.0062431690302692504 -0.04746881549927058" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.39821000       2.91537000       7.47872000      -1.39715983       0.69273876       1.27673227
Cr       7.14943000       0.07907000       1.46918000       2.66476023      -1.09291903      -1.66597973
Cr       3.48006000       1.49923000       7.38271000      -0.37949216      -0.91778469       2.14066957
Cr       2.45173000       1.45918000       1.32727000      -2.33602022      -0.87280729       0.32570330
Cr       4.94806000       1.49814000       0.05234000      -0.14739334      -1.37219174      -2.00062055
Cr       5.83907000       2.85027000       8.75683000       0.12898200       0.76950069       2.29139877
Cr      -2.03782000       1.59797000       4.47543000      -0.25448552      -0.08449233       2.22302392
Cr       2.85095000       2.90261000       4.33426000       0.15498142      -0.13650826       0.81749725
O       -2.65432000       1.44334000       8.18967000       0.73997464      -0.56584596       1.09314225
O        8.32255000       1.60902000       0.52876000       0.10721651      -0.70513756       0.36027182
O        2.17886000       2.83005000       8.20826000       0.60023022       1.45014084       0.37766768
O        3.57799000       2.83469000       0.52805000      -0.13456453       1.65050200       0.26495711
O       -0.25808000       1.47012000       7.17850000       2.46967493      -0.88329036      -0.98760514
O        5.93348000       1.47776000       1.71275000      -0.74232857       1.18095976       1.25625324
O        4.81516000       2.90537000       7.15730000      -0.99310642       0.73391744      -1.25459276
O        1.15891000       2.92300000       1.82039000      -0.00457825      -0.03242179      -1.40318977
O       -2.27605000       0.06509000       5.85366000      -0.93193631       0.35803355      -1.57493921
O        8.07944000       0.13443000       3.30783000      -0.01839400      -0.51199926      -3.10692396
O        2.59266000       1.36720000       5.70165000      -0.00112380       0.49164153      -0.45098620
O        3.20598000       1.44970000       3.09509000       0.65086163      -0.24883297      -0.61995399
Zn       5.52554000       0.31940000       5.42971000       0.89748826      -0.71217284      -0.14220135
Zn       0.25070000       2.86455000       3.50796000      -0.44902264      -0.36388074      -0.76275814
Zn       0.62210000       1.19271000       5.34627000       0.00313343       0.96404926       1.36271600
Zn       5.21785000       1.59792000       3.50563000      -0.62769766       0.20880098       0.17971761
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.82811278 magmom=26.8906228 free_energy=-158.84127613 stress="-0.08242226828529192 -0.0015929351588750884 0.015778390760300378 -0.0015929351588750884 -0.08238508532479517 0.0015558763856854305 0.015778390760300378 0.0015558763856854305 -0.06242736063646848" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.40913000       2.89454000       7.53536000       0.63760042       1.78572338      -0.66497021
Cr       7.23466000       0.01426000       1.40623000       0.30180260      -0.28748884      -3.41880978
Cr       3.50166000       1.59660000       7.43447000      -1.87218901      -2.28451430       0.71135757
Cr       2.28929000       1.43773000       1.34799000       2.59143366      -0.96765893      -0.63252098
Cr       4.94498000       1.48312000       0.06967000       0.76146994       0.69518070      -1.92080611
Cr       5.86373000       2.78145000       8.72415000      -0.20605230       1.47671306       2.28055029
Cr       7.73380000       1.59681000       4.49886000       0.68732640      -0.66401215      -0.78049373
Cr       2.86466000       2.86834000       4.37319000       0.11147166       0.96061077      -0.21750036
O       -2.54644000       1.52092000       8.30573000       0.58418295      -1.59008186      -0.47913582
O        8.41301000       1.48248000       0.48874000      -0.31951655      -0.37632042       0.61554799
O        2.22291000       2.89594000       8.34462000       0.25496207       0.90254232      -0.21521118
O        3.73154000       0.12183000       0.56755000      -1.90343081      -1.59033676      -0.01559305
O       -0.15582000       1.48611000       7.07018000      -0.32288139      -0.37121252       1.59910687
O        5.99318000       1.47310000       1.68724000      -0.25907310       0.19561429       0.68797803
O        4.79656000       2.91275000       7.17415000      -0.37284515       1.25585680      -1.54581911
O        1.21137000       2.86541000       1.60895000      -3.27614521       1.26805054       1.24164174
O       -2.38068000       0.10610000       5.79423000       0.85125687      -0.21192841       1.01906816
O        7.89375000       0.02906000       3.09724000       1.78531439       0.53677262       2.05182645
O        2.46349000       1.40672000       5.65359000       1.87826958       0.14940838       1.38868556
O        3.08457000       1.46993000       3.05518000       1.12583668      -0.73473004       0.33615627
Zn       5.58726000       0.37082000       5.51664000      -0.62708077      -0.37404635      -1.53704526
Zn       0.21081000       2.82138000       3.45119000      -0.46214794      -0.02761902      -0.43807482
Zn       0.59927000       1.17467000       5.41843000      -0.38349728       0.30076475      -1.37011601
Zn       5.30535000       1.65616000       3.41963000      -1.56606769      -0.04728803       1.30417751
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.77013879 magmom=26.9405962 free_energy=-158.78475571 stress="-0.05651948125094 -0.0071450703944762 -0.004377525910032303 -0.0071450703944762 -0.057993954289262344 0.0055920756199315524 -0.004377525910032303 0.0055920756199315524 -0.08719868631601993" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.39298000       0.01107000       7.55436000       0.93890894      -1.07329187       0.45502513
Cr       7.35588000       2.88465000       1.21540000      -0.43732199       0.77730737       3.06832325
Cr       3.42782000       1.57251000       7.51511000       1.26290966       0.07692285       0.02542648
Cr       2.24555000       1.37148000       1.36843000       0.68496325       1.11848366       0.77408590
Cr       0.91637000       1.49620000       8.84313000      -0.10439907       0.91661376       2.27278287
Cr      -3.99891000       2.78814000       8.80062000      -1.72168794       0.68041951      -2.96517899
Cr       7.68010000       1.55962000       4.49185000       1.22344622      -0.37353096      -0.77174837
Cr       2.87930000       2.88621000       4.40593000       0.21622224       0.40056879       0.56807110
O       -2.49345000       1.37841000       8.37787000      -1.06779512       0.78863453      -1.09385122
O        8.56091000       1.33099000       0.49180000      -0.87574718       1.26448562       0.01270165
O        2.31465000       0.13798000       8.42171000      -0.05883568      -1.15953184      -1.99406167
O        3.59698000       0.12460000       0.56319000      -0.35779654      -1.57910820       0.10649691
O       -0.06367000       1.40592000       7.26479000      -0.92029181       0.67242926      -2.70783324
O        6.00580000       1.53681000       1.66760000       0.57716597      -0.54462811       0.03923412
O        4.67160000       0.14792000       7.09734000       0.51259144      -1.06597509       0.44938926
O        0.78391000       0.01057000       1.57213000       2.51880065      -0.83324906       3.43228009
O       -2.26841000       0.08419000       5.81860000      -0.13016483      -0.17522160       0.54965751
O        7.98126000       0.00464000       3.14308000       0.44485122       0.29189636      -0.43556861
O        2.75886000       1.48866000       5.77818000      -1.60093527      -0.64968618      -0.78711760
O        3.12301000       1.38041000       3.12395000       0.28046153       0.53168328      -0.59711979
Zn       5.61950000       0.40072000       5.49961000      -0.47180546      -0.52759706      -1.02390990
Zn       0.14948000       2.77255000       3.38910000      -0.43773014       0.09092906       0.64627785
Zn       0.55150000       1.18038000       5.41956000       0.71490765       0.48006620      -0.48562272
Zn       5.31359000       1.71638000       3.42209000      -1.19071774      -0.10862029       0.46225999
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.66525064 magmom=27.0151731 free_energy=-158.67656639 stress="-0.06448693261945769 -0.013977913183390275 0.011748999676827642 -0.013977913183390275 -0.07212533172672296 0.005066794487330969 0.011748999676827642 0.005066794487330969 -0.060663944410491305" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.33188000       0.03957000       7.58071000      -1.50439408      -1.22806157      -0.07626059
Cr       7.44239000       2.84688000       1.16996000      -1.60095910       1.82397647       3.04431607
Cr       3.40985000       1.54160000       7.56761000       1.97408971       0.87737483      -2.37164707
Cr       2.25191000       1.35003000       1.44094000      -0.85945384       0.35620905      -0.90018563
Cr       5.00454000       1.55470000       0.00242000      -1.14589789      -0.38081452       0.45285782
Cr       5.78964000       2.85650000       8.78362000       1.72375816       0.49310092      -0.40129880
Cr       7.71428000       1.50071000       4.44831000       0.90356198       0.04551729       1.10109602
Cr       2.91402000       2.92865000       4.46323000      -0.09886750      -0.16429630      -0.07188632
O       -2.69974000       1.34179000       8.31026000       0.39674383       0.47391003       0.42706737
O        8.62876000       1.39994000       0.47509000      -1.04409012       0.18420262       0.37262820
O        2.32918000       0.15138000       8.23045000      -0.41159780      -1.09455255       0.54720605
O        3.38656000       2.80572000       0.57937000       0.29145291       0.29551600       1.09703722
O       -0.12505000       1.46959000       7.19775000       0.47387567       0.30556926      -0.63069869
O        6.13261000       1.49896000       1.58025000      -0.12209417      -0.31922172       1.73539665
O        4.66557000       0.13230000       7.17018000       1.19005481      -0.84459691      -1.08018964
O        0.76864000       2.92506000       1.76442000       2.62545032      -0.50875024      -1.84430540
O       -2.11439000       0.00682000       5.85056000      -1.24330736       0.31552836      -1.00907031
O        8.08213000       0.02006000       3.21536000      -1.33095178      -0.22600069      -2.15151995
O        2.85716000       1.47870000       5.74220000      -1.36461767      -0.30466738       0.35869607
O        3.16137000       1.39255000       3.14910000       0.46741291       0.74176320      -0.63322694
Zn       5.62273000       0.40346000       5.40892000      -0.28732875      -0.83415589       0.89127057
Zn       0.07103000       2.71734000       3.40406000       0.69069842      -0.12590517       2.27629501
Zn       0.53144000       1.21172000       5.36451000       0.69947917       0.36223550      -0.10300630
Zn       5.25692000       1.77936000       3.47303000      -0.42301781      -0.24388061      -1.03057141
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.19361247 magmom=26.8301527 free_energy=-157.20281508 stress="-0.07475225243281743 -0.010272413731628459 0.016826145014236373 -0.010272413731628459 -0.10509073508133418 -0.0006540356327736025 0.016826145014236373 -0.0006540356327736025 -0.05836327068192356" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.33922000       0.00418000       7.59237000      -1.35516601       0.54610721      -0.93183359
Cr       7.43756000       2.90798000       1.32343000      -3.00621349       0.55197702      -2.57795783
Cr       3.50575000       1.53530000       7.48198000      -0.71709597      -1.31711893      -0.91563122
Cr       2.22512000       1.33815000       1.49793000       2.40562050      -2.61515085      -1.18058787
Cr       4.99378000       1.60387000       0.07415000      -0.29193137      -1.37323734      -0.64670709
Cr       5.78672000       0.00848000       8.75041000       1.16752593      -0.89877065       1.50803955
Cr      -2.03258000       1.43252000       4.44207000      -0.59368542       0.46592274      -1.03783040
Cr       2.96348000       0.00766000       4.51780000      -0.10762270      -0.32546105      -1.94317226
O       -2.92970000       1.42398000       8.30559000       2.15589927       0.31028704      -0.43098115
O        8.52965000       1.54619000       0.47997000       0.46816525      -1.33033207      -0.22275966
O        2.21696000       2.94233000       8.09957000       1.81002685       1.26583609       0.53620530
O        3.34621000       2.55372000       0.68238000       1.54400847       2.59571434      -1.30862538
O       -0.15319000       1.59529000       7.06954000       0.49309436      -1.24113631       0.93565731
O        6.21903000       1.40619000       1.67255000      -1.43846323       0.90353653       0.64093933
O        4.87811000       2.89629000       7.09933000      -1.08053971       1.19161154      -0.91198035
O        1.18836000       2.75524000       1.66360000      -5.49846493       1.74983582       2.11437609
O       -2.13814000       2.93254000       5.67995000      -0.52164836       0.10606038       1.61939553
O        7.89402000       2.94854000       3.01767000       2.29319519      -0.38600041       3.43472918
O        2.68418000       1.44085000       5.69128000      -0.63817387       0.81221815       1.78724005
O        3.21212000       1.53788000       3.12540000       0.24468008      -0.61229141       0.59464487
Zn       5.61013000       0.35999000       5.32725000       0.49667135      -0.56190059       0.76941242
Zn       0.01936000       2.64726000       3.53781000       0.87401971       0.89745850      -1.87112091
Zn       0.55034000       1.26835000       5.27461000       1.05393371      -0.10314697       1.27053165
Zn       5.16543000       1.84337000       3.49918000       0.24216438      -0.63201876      -1.23198358
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.78421875 magmom=26.8549859 free_energy=-158.79621746 stress="-0.05046224808200622 -0.007343802054810262 0.00023470590265649695 -0.007343802054810262 -0.06018628079334411 0.0034488307270648696 0.00023470590265649695 0.0034488307270648696 -0.036615160918218786" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.43061000       2.94721000       7.52970000       0.54581812       0.11173945      -0.03458925
Cr       7.28284000       0.04500000       1.38579000       0.08002184      -0.65685382      -1.12906547
Cr       3.59309000       1.46451000       7.33451000      -1.18172941      -0.27334145       2.31536456
Cr       2.28172000       1.24458000       1.50320000      -0.22258111       1.04342768      -1.04338523
Cr       4.99597000       1.58341000       0.09520000       0.25223173      -1.75503370      -1.64530339
Cr      -4.02304000       0.07229000       8.78385000      -0.69641461      -0.92965574       0.77180359
Cr      -1.95078000       1.38604000       4.41611000      -1.40136365      -0.01084343       2.23022551
Cr       2.98892000       0.04178000       4.49065000      -1.18826600       0.41782902       0.68891941
O       -2.72563000       1.54216000       8.25949000       0.88404271      -0.61025823       0.44056101
O        8.45804000       1.49712000       0.45111000       0.14486544      -0.00970349       0.21423335
O        2.29172000       2.93355000       8.17265000       1.06855458       0.79807123       1.03974939
O        3.56133000       2.73165000       0.59991000      -1.88635641       1.63968571       0.96274294
O       -0.14582000       1.49762000       7.24147000      -0.10938176      -0.46076780      -1.10266031
O        6.00852000       1.48712000       1.79960000       0.20710623       0.44275328      -0.07163112
O        4.89698000       2.90417000       6.98566000      -0.57968293       0.76700169       0.78583550
O        0.90357000       2.77269000       1.84205000       0.71430373       0.04179892      -0.75402177
O       -2.22144000       2.92448000       5.70904000      -0.25301706      -0.30711782       1.01639396
O        7.98446000       2.84742000       3.23966000      -0.08943476       0.68727951      -3.16002889
O        2.48259000       1.51246000       5.81594000       0.77164698      -0.08235305      -1.43271577
O        3.20095000       1.55523000       3.18414000      -0.44525020      -0.73569924      -0.53374643
Zn       5.61668000       0.29017000       5.27124000       0.95872164      -0.07339073       0.26310594
Zn       0.02291000       2.62456000       3.59400000       1.19879783       1.37150354      -2.15605929
Zn       0.62398000       1.31552000       5.23415000       0.35251341      -0.60337045       2.85659394
Zn       5.09391000       1.87568000       3.47703000       0.87485365      -0.81270107      -0.52232215
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.19592406 magmom=26.8569593 free_energy=-158.20894098 stress="-0.0634220252254476 -0.002179632029742323 -0.011731975686060393 -0.002179632029742323 -0.06807891145330587 0.00658760412739634 -0.011731975686060393 0.00658760412739634 -0.07541706951114188" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.46819000       2.93793000       7.47090000       2.17971345      -0.27151343       2.65838436
Cr       7.14081000       0.10411000       1.35748000       2.52858475      -0.09707586       0.98732059
Cr       3.60930000       1.40176000       7.31006000      -1.08512576       2.02200094       3.40408709
Cr       2.32859000       1.20673000       1.46797000      -2.07258030       2.23951102      -0.46547707
Cr       4.99438000       1.49686000       0.03025000      -0.89601382       0.60237871      -0.46571149
Cr       0.04228000       0.06812000       0.00622000      -0.92636778      -0.76328263      -0.27929081
Cr      -1.95997000       1.34973000       4.48789000      -0.51853974       0.72326400       0.21928139
Cr       2.93637000       0.08084000       4.47885000      -0.48406221      -1.18702449       0.06936025
O       -2.48051000       1.51647000       8.34657000      -1.80424383      -0.86942968       0.53870104
O        8.47621000       1.43649000       0.42598000      -0.23583429       0.75832391       0.27951427
O        2.44094000       0.06638000       8.43535000      -1.69133692      -0.27168945      -2.17867809
O        3.60237000       0.14287000       0.59502000       0.82179077      -2.09748576      -0.42479786
O       -0.14596000       1.35062000       7.27461000       0.53879321       1.24933339      -2.55501199
O        5.85250000       1.65169000       1.75717000       0.85115089      -0.61098881       0.03821738
O        4.81716000       0.05143000       7.07874000       1.41356056      -1.53867760      -1.29610974
O        0.71445000       2.88032000       1.78111000       2.31636381      -0.21947430      -0.01090376
O       -2.28992000       2.87989000       5.83522000      -0.77454899      -0.24424795      -1.60931423
O        8.03196000       2.85948000       3.16955000      -0.64476348      -0.02521214      -0.61196312
O        2.57209000       1.56543000       5.73076000       0.40835407      -0.25818277       0.64862796
O        3.06037000       1.45111000       3.20246000       0.70284890       1.25750372      -0.69823415
Zn       5.65458000       0.22737000       5.23110000      -0.05446688      -0.02926777       1.12366733
Zn       0.08800000       2.66839000       3.55980000       0.39972322       0.70037016      -0.86610451
Zn       0.69793000       1.32634000       5.31432000      -0.82952257      -0.21994307       1.49754718
Zn       5.06399000       1.86485000       3.44881000      -0.14347706      -0.84919013      -0.00311200
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.86117855 magmom=26.8451459 free_energy=-158.87174066 stress="-0.057782328326432666 -0.008720759302444068 -0.00046371170965472627 -0.008720759302444068 -0.07852820782466383 0.003842448504164317 -0.00046371170965472627 0.003842448504164317 -0.07529750516504354" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.39228000       2.91178000       7.52575000      -0.46029582      -0.11590273       0.23128459
Cr       7.13961000       0.15117000       1.36768000       0.77916650      -0.01310012      -1.10024063
Cr       3.59124000       1.43755000       7.46253000       0.61930603       0.48999306       0.33331547
Cr       2.26829000       1.28430000       1.41509000       1.13615657       2.72762728      -0.51865931
Cr       0.88763000       1.44695000       8.78919000       0.50455265       2.43454489      -0.38540339
Cr      -0.02108000       0.01396000       0.05244000       0.27462586      -0.58978081      -1.53733584
Cr      -2.01158000       1.34747000       4.56298000       0.38268699       0.38096384      -2.74757207
Cr       2.84853000       0.06591000       4.45995000       0.32221113      -0.44286960      -0.63330984
O       -2.57974000       1.35144000       8.49829000      -0.04397375       0.65214917      -2.05403176
O        8.51953000       1.49781000       0.44092000      -1.11435886       0.33070822       0.96079898
O        2.26757000       0.13044000       8.35931000       0.44127141      -0.88592461      -1.10446424
O        3.70650000       0.18857000       0.54724000      -1.25180251      -2.23938454      -0.20286231
O       -0.09812000       1.42336000       7.00998000      -1.10103446       0.08672993       2.55783694
O        5.88588000       1.67718000       1.62574000      -0.33214781      -0.64743408       1.17835494
O        4.89306000       2.91660000       7.07446000      -0.53562570       0.26833309       0.05253712
O        1.02634000       2.94500000       1.64257000      -1.06442723      -2.25334353       2.56265696
O       -2.32592000       2.81474000       5.76372000       0.54541949       0.34422843       1.74655758
O        7.93315000       2.91531000       3.03978000       1.44962089      -0.32254971       2.12273651
O        2.83796000       1.53643000       5.71447000      -1.12248014      -0.15636535       0.82799713
O        2.97994000       1.50654000       3.13488000       1.03272888       0.36702260       0.26612287
Zn       5.67589000       0.17605000       5.23561000      -1.06351494      -0.05464592       0.76935570
Zn       0.17312000       2.74797000       3.49902000      -0.32890057       0.33327254      -0.31719496
Zn       0.72571000       1.31950000       5.44109000       0.95924223       0.07651129      -2.40145665
Zn       5.03703000       1.81093000       3.43382000      -0.02842683      -0.77078335      -0.60702378
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.72087264 magmom=26.8652793 free_energy=-158.73306375 stress="-0.059904171384099134 0.02360172401037697 0.008673038989335377 0.02360172401037697 -0.08224729542252475 -0.01921083120950257 0.008673038989335377 -0.01921083120950257 -0.049844983632406276" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.34865000       2.88517000       7.59162000      -3.48375384       1.52210279      -0.83397606
Cr       7.19161000       0.18109000       1.37248000       0.17370586      -1.51433124       0.55201016
Cr       3.59663000       1.50099000       7.61587000      -1.02505881      -0.64371211      -2.36966819
Cr       2.25230000       1.46257000       1.34440000       2.51075307      -2.78481504      -0.68056257
Cr       0.86479000       1.50807000       8.69926000       1.49880057      -0.41293994       1.78135981
Cr       9.79794000       2.89739000       0.01061000       2.14044434       0.31591449       0.85034023
Cr      -2.05281000       1.37192000       4.50417000       0.35438304       0.86471482       0.81749638
Cr       2.78829000       0.02759000       4.42215000       0.93367562       0.33491643       0.90856965
O       -2.71022000       1.29111000       8.34440000       1.36360747       0.49457511       0.26442843
O        8.44905000       1.57557000       0.59045000      -0.93792700      -0.15785609       0.75461004
O        2.13106000       0.07495000       8.06145000       1.22130674      -0.28957705       0.89443348
O        3.65539000       2.86097000       0.43541000      -1.03033840       0.93445185       1.56992898
O       -0.22841000       1.51070000       7.15943000       1.45802848      -2.14280305      -2.04700448
O        5.90792000       1.59388000       1.62840000      -0.29884538       0.72564886       0.19219535
O        4.87264000       2.87017000       7.15218000      -0.55278621       1.15397781      -0.48639219
O        1.17682000       2.77948000       1.84931000      -2.49341889       2.82009529      -1.01298445
O       -2.18412000       2.82775000       5.85791000      -0.82512380       0.49799364      -0.59415774
O        8.01306000       2.92876000       3.22896000       0.58983012      -0.71249778      -1.69797578
O        2.94489000       1.46301000       5.77927000      -1.22423266       0.37189855      -0.30560430
O        3.03889000       1.58784000       3.12068000       0.55129219      -1.09172106      -0.61467804
Zn       5.64689000       0.13035000       5.27098000      -0.17362155      -0.20713519       0.88862012
Zn       0.23453000       2.84077000       3.44771000      -1.02202551       0.00069811       1.54250291
Zn       0.77997000       1.31430000       5.46029000      -0.11402658       0.35590146      -0.24911563
Zn       5.01289000       1.72029000       3.40303000       0.38533112      -0.43550066      -0.12437611
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.32722677 magmom=26.8858408 free_energy=-159.3403461 stress="-0.07066333534031306 -0.00610374898936985 0.012348119335383578 -0.00610374898936985 -0.07376307783157487 0.008139224971020124 0.012348119335383578 0.008139224971020124 -0.039784299304138245" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.46949000       2.91561000       7.58253000       0.31667127      -1.35869162      -1.15224510
Cr       7.23649000       0.12818000       1.42317000      -0.77109823      -0.48945117       0.69135367
Cr       3.54278000       1.52803000       7.61935000      -0.73057436      -0.35569624      -1.26094418
Cr       2.34506000       1.52733000       1.27963000      -3.00963034      -3.00953652       1.72441972
Cr       0.92722000       1.56273000       8.71100000      -0.31865078      -1.14967301       0.79832227
Cr       0.00589000       2.83821000       0.00142000      -0.18027614       0.65142439       1.18304572
Cr       7.80343000       1.43028000       4.46556000       0.39290758       0.02711232       0.68533397
Cr       2.80255000       2.95861000       4.43337000       1.10179672      -0.36432334      -0.61124539
O       -2.69870000       1.34105000       8.25374000       0.76565677       0.29453920       0.38240512
O        8.31324000       1.61339000       0.77472000       0.98848565      -0.05714957      -1.59134397
O        2.19763000       2.92767000       7.97473000       0.59966480       1.53413350       1.31843939
O        3.44822000       2.73808000       0.53846000       1.57946162       2.91930850      -0.65639826
O       -0.19375000       1.31539000       7.15381000       0.23644721       1.00331501      -1.00436399
O        5.91304000       1.60255000       1.62385000      -0.01572488       0.09327085       0.72289813
O        4.76297000       0.06826000       7.27755000       0.43333984      -0.33847153      -1.89415715
O        0.96570000       2.94399000       1.70239000       1.33866262      -0.07617629       0.38480235
O       -2.13939000       2.94752000       5.80263000      -1.44418896      -0.35811668      -0.61786192
O        8.11584000       2.87540000       3.20416000      -0.30614520       0.77122868      -1.13632420
O        2.85166000       1.45940000       5.74144000      -0.37462189       0.27370432       0.43123958
O        3.10039000       1.47894000       3.06290000      -0.19885953       0.07172357       0.15669903
Zn       5.60260000       0.07971000       5.33442000       0.00313847      -0.08098489       0.66546139
Zn       0.24441000       2.93199000       3.49776000      -0.17894703      -0.23387379      -0.02847011
Zn       0.83449000       1.32464000       5.43049000      -0.89444155       0.36805807       0.56527554
Zn       5.01547000       1.60780000       3.37860000       0.66692635      -0.13567376       0.24365838
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.84241363 magmom=26.8599533 free_energy=-158.85455838 stress="-0.07086527986740175 -0.0014912764104665186 0.0036262464228812696 -0.0014912764104665186 -0.06901730889368873 0.00776043856749804 0.0036262464228812696 0.00776043856749804 -0.06516432359240677" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.59185000       2.90526000       7.47172000       3.36733752       0.28656115      -0.63032003
Cr       7.24300000       0.04269000       1.51623000      -0.56495029       1.19002883      -3.81557047
Cr       3.43849000       1.54261000       7.52908000       1.50086174       0.57604737       0.32635118
Cr       2.32992000       1.45176000       1.30378000       0.01270819       2.00288872      -0.52656668
Cr       0.99138000       1.56146000       8.77449000      -2.83723350      -0.55428696      -0.55701645
Cr       0.06402000       2.81496000       0.01278000      -2.79419678       1.37299242      -1.47117133
Cr      -2.03494000       1.50990000       4.44631000       0.31001753      -0.13671104      -1.61869597
Cr       2.90198000       2.91003000       4.42400000       0.33791118       0.08466413      -1.00147186
O       -2.63367000       1.46071000       8.28080000      -0.36610177      -0.82012607      -0.33306183
O        8.37922000       1.63271000       0.64072000      -0.07798255      -0.66781543      -0.32271544
O        2.27139000       0.05031000       8.19270000       0.26406500       0.30363551       0.55905013
O        3.47669000       0.08332000       0.57616000       0.59576499      -1.03502737      -0.87683453
O       -0.08564000       1.22267000       7.04777000      -1.00536105       0.96745074       0.72632726
O        5.91525000       1.62541000       1.64891000       0.27297599      -0.76341494       1.33858385
O        4.75714000       0.15930000       7.19285000       0.17816432      -1.18834800      -0.52745275
O        0.98735000       0.18434000       1.55162000       0.43564197      -1.87688918       3.83801977
O       -2.31963000       0.04363000       5.62647000      -0.43677205      -0.45937251       2.10150052
O        8.12284000       2.94055000       3.06948000       1.20889023       0.38472443       2.47582975
O        2.71965000       1.49679000       5.71778000       0.54104117      -0.65134497       0.78123622
O        3.05445000       1.35110000       3.04589000       0.70520698       0.85905864       0.85855419
Zn       5.54612000       0.01965000       5.41691000      -0.25626081       0.05769151      -0.54638937
Zn       0.23561000       0.06063000       3.59330000      -0.03896354      -0.46177892      -1.63414485
Zn       0.84323000       1.35872000       5.40181000      -1.29617655       0.48465275       0.30532117
Zn       5.05976000       1.47281000       3.38622000      -0.05658790       0.04471918       0.55063752
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.54255705 magmom=26.8600005 free_energy=-158.55797709 stress="-0.06351496891721466 -0.005968058980429731 0.009051460414369817 -0.005968058980429731 -0.07618598925070522 -0.0006562309275709038 0.009051460414369817 -0.0006562309275709038 -0.07715619104357861" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.53530000       2.89869000       7.31705000       1.78687117       0.39337051       2.28840440
Cr       7.23180000       0.01240000       1.46149000       1.41398799       0.69575786      -0.59800586
Cr       3.41104000       1.58105000       7.45346000       1.84086105      -0.33891830       2.28532146
Cr       2.29370000       1.43707000       1.34076000       0.18461352       0.89914301       0.49109935
Cr       0.91508000       1.53240000       8.81676000      -0.19541433       2.02711330       0.40255895
Cr       5.79392000       2.87569000       8.80487000       0.42141478       1.40439284       0.90301761
Cr      -2.00038000       1.58440000       4.36821000      -0.99279642      -0.23787663       2.17618148
Cr       3.02424000       2.85843000       4.37109000      -0.83190106       0.59650532       1.32031984
O       -2.66019000       1.50053000       8.29926000      -0.02146815      -0.82338230       0.03392239
O        8.50322000       1.54627000       0.39339000      -0.90211384      -0.43646054       1.64172069
O        2.30871000       0.19206000       8.55136000      -0.38465420      -1.48011173      -2.16758841
O        3.67865000       0.29643000       0.42292000      -1.74407862      -2.86603239       1.04266517
O       -0.14663000       1.36443000       7.13570000       0.04357715       0.90530014      -1.35265327
O        5.96941000       1.52637000       1.76039000      -0.19292703       0.07676797       0.12594017
O        4.76999000       0.02496000       7.13951000      -0.86593907       0.28160404       0.28124480
O        1.10251000       0.02702000       1.92536000      -0.29763630      -0.72770287      -2.06654247
O       -2.48272000       0.01410000       5.71007000       0.56066548       0.53474208      -0.70310626
O        8.18287000       0.12683000       3.21227000      -0.20860073      -0.67394959      -2.48353498
O        2.72970000       1.43829000       5.74377000      -0.78249880      -0.34500936      -1.10944927
O        3.06811000       1.39022000       3.14818000       0.80275251       0.00872515      -1.75160879
Zn       5.47187000       2.91726000       5.44548000       0.36464873      -0.08447833      -1.66501335
Zn       0.23284000       0.12617000       3.63575000       0.31784229      -0.72015374      -0.79436585
Zn       0.78424000       1.42341000       5.38030000      -0.23792319       0.64321398       1.08192036
Zn       5.11566000       1.33411000       3.44663000      -0.07928293       0.26743957       0.61755182
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.81335239 magmom=26.8537228 free_energy=-158.83095293 stress="-0.06785254516803396 0.0101266900286553 0.005625302711944304 0.0101266900286553 -0.08939113842423134 -0.016142775256005035 0.005625302711944304 -0.016142775256005035 -0.054773615842790856" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.38684000       2.93315000       7.28498000      -2.79798265       2.74379474       2.76976287
Cr       7.27377000       0.02504000       1.37210000       0.06686747      -0.33878186      -0.02353154
Cr       3.47014000       1.57216000       7.49126000      -1.79934503      -2.10827114       0.55983293
Cr       2.28039000       1.45984000       1.38902000       1.32307742      -2.28333715      -1.78181377
Cr       4.87170000       1.58135000       0.01972000       1.16387656      -0.60302213       0.28265563
Cr       5.74080000       0.03591000       8.79152000       2.36540724      -1.16689574       1.28305317
Cr       7.84707000       1.63222000       4.37890000      -0.42104051      -0.81890052       0.09865650
Cr       3.08083000       2.84381000       4.37479000      -1.46313690       0.47258823      -0.12878705
O       -2.75047000       1.45319000       8.35568000       0.43209627       0.45098310      -0.34686147
O        8.51906000       1.41956000       0.42637000      -1.12965373       0.99042271       1.18455997
O        2.26244000       0.09538000       8.48226000      -0.16147231      -0.22857906      -1.60169185
O        3.61527000       0.05185000       0.41678000      -1.43432765      -0.05412187       0.60722252
O       -0.20428000       1.62070000       7.09152000       2.39646478      -2.58993112      -0.41500931
O        6.03599000       1.44236000       1.79857000      -0.56429340       0.67030686      -0.05112401
O        4.64517000       2.95166000       7.20186000       1.33451841       1.47954523      -1.87448082
O        1.11494000       2.72758000       1.88135000      -2.12178859       2.99436122      -0.13984469
O       -2.42907000       0.05720000       5.70639000      -0.12861849       0.52987362      -0.39474832
O        8.14023000       0.14636000       3.07560000       0.56088897      -0.16519833       0.15533179
O        2.72824000       1.35349000       5.65776000      -0.36314648       0.60030572       1.25653299
O        3.20020000       1.43742000       3.05420000       0.71985295      -0.77787341       0.01148870
Zn       5.41703000       2.85173000       5.38237000       1.28050725      -0.25477536       0.87299844
Zn       0.24604000       0.14704000       3.63732000      -0.09742115      -0.62291963      -1.35316893
Zn       0.70810000       1.51788000       5.39939000       0.67732205       0.27829612       0.20347989
Zn       5.17213000       1.22418000       3.54188000       0.16134752       0.80212977      -1.17451364
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.06310614 magmom=26.8576731 free_energy=-159.07573279 stress="-0.054920677669147024 -0.011938579168911563 0.01266979822103768 -0.011938579168911563 -0.06611445445203691 0.010830027398187836 0.01266979822103768 0.010830027398187836 -0.03832795835538883" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.34805000       0.12383000       7.38495000      -1.23780797      -0.97767823       0.49528956
Cr       7.30185000       0.02770000       1.30022000      -1.90410368      -0.61935836       0.68142165
Cr       3.45246000       1.47085000       7.55401000      -0.86191361       0.53344883      -1.32574380
Cr       2.28892000       1.38457000       1.37383000      -1.49059732      -0.35926040      -0.63415571
Cr       4.85727000       1.60807000       0.09223000       1.03855314      -1.46679310      -0.43520994
Cr       5.79771000       0.09771000       8.84600000      -0.52292703      -1.30496564      -0.63923038
Cr       7.79658000       1.63840000       4.39630000       0.41880752      -0.41687739      -1.46098007
Cr       3.04125000       2.85973000       4.38720000      -0.89046709      -0.06308417      -0.48597023
O       -2.80200000       1.44939000       8.37993000       0.87552379       0.65883550      -0.80567810
O        8.41256000       1.45337000       0.61561000       0.93579143       0.73179795      -1.53130816
O        2.15559000       2.88574000       8.12881000       1.42157927       1.42410020       1.17217485
O        3.31903000       2.75380000       0.51417000       0.51328991       2.06231418      -0.02068096
O       -0.04491000       1.54585000       7.12368000      -1.10953067       0.48211678       0.61470382
O        6.02768000       1.48515000       1.71899000      -0.14929362       0.02834411       0.54161086
O        4.72957000       0.13506000       7.08755000       0.63188050      -1.33848898       0.96860546
O        0.92081000       2.90462000       1.64616000       0.88656437      -0.18324193       2.22103252
O       -2.27342000       0.16739000       5.63614000      -0.20901581      -0.34638937       1.50002333
O        8.11726000       0.09171000       3.00704000       0.39527720       0.38423925       1.06415506
O        2.72302000       1.39199000       5.69848000      -0.30329396       0.19518552       0.10801563
O        3.37364000       1.35971000       2.98619000      -0.85262010       0.10729926       0.62684793
Zn       5.41914000       2.76971000       5.34273000       1.44410300      -0.26555791       1.60649245
Zn       0.25630000       0.13336000       3.58353000      -0.41825128      -0.12341243      -1.37813598
Zn       0.66738000       1.62847000       5.41024000       1.14972760      -0.20982104      -0.46832581
Zn       5.24599000       1.16221000       3.58780000       0.23872440       1.06724738      -2.41495400
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.51964708 magmom=26.8717254 free_energy=-158.53037875 stress="-0.06120397619523173 -0.015984112605021483 0.0024956491800532457 -0.015984112605021483 -0.06481023768038247 0.011747853317571019 0.0024956491800532457 0.011747853317571019 -0.06269492191182023" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.40157000       0.23428000       7.50735000      -0.62564756      -2.81127318       0.13293092
Cr       7.24247000       0.01496000       1.28349000       0.32418253       0.86203354       0.72397940
Cr       3.40322000       1.39085000       7.53214000       1.67013451       1.23114458      -1.20857029
Cr       2.23548000       1.29601000       1.33493000       0.54621394       2.97538988       0.95646608
Cr       4.91050000       1.56578000       0.12596000      -0.96282715      -0.34759209      -0.93519736
Cr       0.02877000       0.08514000       0.00441000      -1.08443193      -0.39413168      -0.45417953
Cr       7.76910000       1.61473000       4.35823000       0.77377043      -0.06084520       1.58640430
Cr       2.94656000       2.87742000       4.37740000       0.09656765       0.01067330      -0.00595828
O       -2.71265000       1.52038000       8.29412000       0.07223440       0.22070814       0.29992511
O        8.41949000       1.58344000       0.53025000       0.12150172      -0.80018476      -0.14560658
O        2.19894000       2.90421000       8.05149000       0.60129746       0.26632908       1.59595855
O        3.23901000       2.84510000       0.58189000       1.51654408       0.26448522      -0.06561985
O       -0.07236000       1.50658000       7.34681000      -0.39463745       1.63922308      -2.92992702
O        5.97013000       1.53928000       1.64843000       1.07395194      -0.53772140       2.44054006
O        4.88640000       0.07824000       7.19462000      -1.30386963      -0.73669649      -1.13776848
O        0.85010000       0.13762000       1.74672000       0.43210270      -1.85576921      -0.15001190
O       -2.10381000       0.20155000       5.73767000      -0.84352019      -0.66034221      -0.41183571
O        8.08900000       0.10107000       3.13740000      -0.26777894       0.37641785      -1.94721323
O        2.71146000       1.47137000       5.71618000      -0.35720914      -0.78844638       0.00692653
O        3.30130000       1.30443000       3.06434000      -0.43709427       0.73065089      -0.64697291
Zn       5.48844000       2.67284000       5.37450000       0.76425354       0.38094992       1.28263337
Zn       0.25381000       0.11155000       3.47605000      -0.76378004       0.16329613       1.19667345
Zn       0.68026000       1.72587000       5.38861000       0.04029458      -0.61063368       0.94121368
Zn       5.33266000       1.15852000       3.52560000      -0.99225317       0.48233466      -1.12479032
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.29659347 magmom=26.9007972 free_energy=-159.30947646 stress="-0.052163787197362164 -0.0002730363209154625 0.005970840296760371 -0.0002730363209154625 -0.06639827078919763 -0.00045355851568796033 0.005970840296760371 -0.00045355851568796033 -0.07344259357700897" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.48560000       0.20126000       7.62555000       1.82710688      -0.41053520      -1.59242096
Cr       7.19421000       0.04367000       1.32531000       1.66932788      -0.02445133      -1.26914629
Cr       3.45287000       1.37503000       7.42156000       0.82468114       0.74940703       1.28762296
Cr       2.19716000       1.36347000       1.36905000       1.46481970       2.22320576       0.19847105
Cr       4.93143000       1.50244000       0.08799000      -0.46641846       0.75356764      -0.93006235
Cr       5.80082000       0.04227000       8.82828000      -0.54201256       0.28488042       0.26301048
Cr       7.80368000       1.58284000       4.39610000       0.81734093       0.39601650       0.81274515
Cr       2.85179000       2.90307000       4.36687000       0.63351305      -0.29435461      -0.17872119
O       -2.65311000       1.64475000       8.29611000      -0.36261706      -0.31932544       0.49512662
O        8.48707000       1.57538000       0.36837000      -0.95583355      -1.20033604       1.65307449
O        2.30324000       0.01492000       8.35433000      -0.35993778      -0.72376999      -0.72947298
O        3.54817000       0.11123000       0.61809000      -1.09225009      -0.37823133       0.17562929
O       -0.20141000       1.73809000       7.23104000       0.61674234      -0.82624047      -0.45716882
O        6.01415000       1.50883000       1.76723000      -0.25368251       0.18892485      -1.43213316
O        4.81667000       2.83171000       7.19028000      -0.61197628       0.46052102      -1.99299205
O        0.95367000       2.95028000       1.70737000      -0.33574968      -0.69709848      -0.18781746
O       -2.05729000       0.10237000       5.76221000      -1.28077191       0.01868595      -0.22597497
O        7.94167000       0.16485000       3.04921000       1.24486245      -0.71914399       0.69997658
O        2.66018000       1.41610000       5.67731000      -0.39462246       0.07679219       0.49649365
O        3.01299000       1.38128000       3.09372000       0.84711271       0.37806210      -0.40011214
Zn       5.60889000       2.57497000       5.46676000       0.33704900       0.62668508      -0.55676282
Zn       0.20688000       0.09646000       3.43729000      -0.83399730       0.30879463       0.71147138
Zn       0.69744000       1.80516000       5.39461000      -0.86267101      -0.68885873       0.70794250
Zn       5.38586000       1.18364000       3.41721000      -1.93001542      -0.18319756       2.45122101
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.5513932 magmom=26.8930212 free_energy=-157.56472731 stress="-0.084070421931849 0.0001925288235987222 0.014698761063084913 0.0001925288235987222 -0.10433568670882955 -0.011530267181639305 0.014698761063084913 -0.011530267181639305 -0.0833944398672379" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.48887000       0.13369000       7.64661000       0.30859118       1.52874568      -1.29750989
Cr       7.24348000       0.07103000       1.33161000       0.52236369      -0.94056595      -0.21010889
Cr       3.54357000       1.38442000       7.35778000      -2.50548582      -1.44864730       1.80198336
Cr       2.23408000       1.52250000       1.42446000       0.80363983      -2.11860842      -2.14917691
Cr       0.87858000       1.49224000       8.84321000       1.33431243       2.23214597      -0.58199150
Cr       5.72408000       2.95903000       8.80207000       0.13197719      -0.14564019      -0.97358501
Cr      -1.97445000       1.55551000       4.48275000       0.28549888      -0.49832812      -1.13304241
Cr       2.79378000       2.92565000       4.34622000       0.61325760       0.44399508       0.90509859
O       -2.67690000       1.68085000       8.37371000       0.91580752      -1.27087276      -1.29559356
O        8.45787000       1.37945000       0.44193000      -0.74428129       0.53176498       0.30951464
O        2.25473000       0.00892000       8.51822000      -0.26465001       0.06044843      -3.08209375
O        3.76337000       0.23184000       0.63233000      -2.55796817      -2.02453853       0.00894181
O       -0.21337000       1.82953000       7.08853000       0.71008464      -1.77637034       1.23145618
O        6.01176000       1.50722000       1.62361000      -0.68399504       0.05889099       1.61265685
O        4.64160000       2.77354000       6.95874000       1.52613027       1.75833086       0.76102174
O        0.99412000       2.81634000       1.51247000      -1.38141785       3.34298930       3.32499624
O       -2.20116000       0.02944000       5.72356000      -0.29952854       0.77369935       2.06382468
O        7.96857000       0.11870000       3.10496000       0.91033044      -0.38857510       0.33877253
O        2.60110000       1.36051000       5.69168000      -0.25593254       0.92410029       0.43651748
O        2.83169000       1.50623000       3.13228000       1.59964534      -1.13867152       0.08925332
Zn       5.75181000       2.50165000       5.51437000      -0.22341650       0.49166775      -1.89359149
Zn       0.11391000       0.09632000       3.46884000       0.23021488       0.22684855      -0.73571153
Zn       0.67466000       1.85164000       5.41912000      -0.21803436      -0.70254060      -0.28898464
Zn       5.35167000       1.20369000       3.42311000      -0.75714377       0.07973158       0.75735216
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.80979904 magmom=26.9493989 free_energy=-158.81880232 stress="-0.07380895999527995 -0.010494367232499316 0.0032105965929221476 -0.010494367232499316 -0.06492459469796802 0.007308175689240465 0.0032105965929221476 0.007308175689240465 -0.0538377240749711" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.45165000       0.13367000       7.57630000       1.05676228      -0.92721872       1.69576301
Cr       7.29689000       0.03549000       1.33251000      -1.85850835      -1.24551877       0.75961178
Cr       3.49750000       1.34875000       7.38403000      -1.24407792       1.98299538       0.63558666
Cr       2.28674000       1.58267000       1.38822000      -1.23502473       0.03042240      -0.58342040
Cr       0.93324000       1.58360000       8.73653000      -0.54512121      -0.54550974       2.31881594
Cr       5.68036000       2.90073000       8.75153000       1.83407769       0.12512366       0.73378251
Cr      -1.88386000       1.50490000       4.53016000      -0.51783884      -0.12598503       1.00256628
Cr       2.76973000       0.00866000       4.36547000       0.33379835      -0.55822982       1.67261944
O       -2.63087000       1.52329000       8.28527000      -0.06678631       1.20885964       0.46183407
O        8.41500000       1.31171000       0.51531000      -0.16275403       1.59291053      -0.59321684
O        2.18903000       0.02404000       8.14917000       1.28547422      -0.21755914       0.47929809
O        3.54430000       0.08593000       0.58280000      -0.21180000       0.25012721       0.02756567
O       -0.14521000       1.59259000       7.21669000      -0.93576868       0.28995293      -1.98276266
O        5.93880000       1.51929000       1.63964000       0.64208991      -0.42097996       0.76504403
O        4.70314000       2.95236000       6.97672000       0.96394402      -1.77036911      -0.07761872
O        0.82975000       0.22976000       1.75667000       1.37402927      -0.82918650      -1.00778445
O       -2.27507000       0.10049000       5.93104000       0.32840420      -0.28108429      -1.84147020
O        8.08972000       0.00162000       3.26038000      -1.83516575       0.31384720      -2.02009284
O        2.58628000       1.46164000       5.74139000      -0.32240012       0.24850945      -0.60315078
O        2.92468000       1.45984000       3.19015000       1.31625363       0.59011309      -1.65371997
Zn       5.86637000       2.45295000       5.45188000      -2.07193016       0.71776610      -0.25360706
Zn       0.05400000       0.11147000       3.48235000       2.29064272       0.29187427       0.02961193
Zn       0.63025000       1.85903000       5.42285000       0.14681672      -0.79552159       0.40844112
Zn       5.26708000       1.22266000       3.49506000      -0.56511690       0.07466079      -0.37369660
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.26097483 magmom=27.0324973 free_energy=-158.27012639 stress="-0.06902565278650707 -0.028316090480303684 0.0051135442083215295 -0.028316090480303684 -0.06463254914323613 0.02515366234708697 0.0051135442083215295 0.02515366234708697 -0.06108763560732143" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.38132000       0.08415000       7.57383000      -1.89091153      -1.52321082       0.24271497
Cr       7.25039000       2.90370000       1.37969000      -0.08284277       0.79658975      -0.43308114
Cr       3.40385000       1.41023000       7.42002000       2.91475305       1.06877908      -0.82606204
Cr       2.26442000       1.61995000       1.33386000      -0.42153185      -0.29761243       0.51904127
Cr       0.96258000       1.65070000       8.74903000      -0.94568229      -1.08518616       1.69715624
Cr       5.74397000       2.86349000       8.75702000       1.20284332       1.55225034       1.69015821
Cr      -1.83509000       1.45334000       4.59005000      -0.67744187       1.24506455      -2.04841389
Cr       2.77453000       0.04079000       4.43965000       1.00882476       0.60667109      -1.92944458
O       -2.68193000       1.51638000       8.29286000       0.22512995       0.04540783      -0.04047516
O        8.42153000       1.50764000       0.43087000      -0.74299737      -0.96851354       0.49419850
O        2.25128000       2.95006000       7.91068000      -0.23843816      -0.37619568       1.52808421
O        3.30713000       2.95615000       0.52596000       2.04920470       1.90222108       0.60339069
O       -0.16999000       1.43809000       7.16501000       0.69971738       1.79474997      -0.68935990
O        5.98363000       1.46976000       1.72570000      -0.19809956      -0.33807308      -0.49210325
O        4.89360000       2.88045000       7.10841000      -1.64130330      -0.18511305      -1.82027620
O        0.88599000       0.43865000       1.75753000      -0.72894870      -2.66982527       0.11584003
O       -2.16870000       0.12517000       5.85362000      -0.39102117      -1.84045414       0.27036029
O        7.90518000       2.90443000       3.17422000       1.16315292       0.35653904       0.51131937
O        2.59964000       1.57870000       5.68001000      -0.43107159      -1.08474135       0.68273510
O        3.18278000       1.47679000       3.06314000      -0.08758688       0.38318001       0.48178332
Zn       5.87446000       2.44240000       5.36417000      -1.38015897       1.29048793       1.20138262
Zn       0.09645000       0.14111000       3.50276000       0.37827042       0.15299275      -0.84660389
Zn       0.58932000       1.82514000       5.42351000       0.59889202      -0.66313106       0.08254373
Zn       5.15534000       1.23952000       3.55619000      -0.38275253      -0.16287682      -0.99488849
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.48221892 magmom=26.8664768 free_energy=-158.49323358 stress="-0.06717619330649018 0.013669389570211361 0.0002764180454579755 0.013669389570211361 -0.07941009674480952 -0.01185486060863634 0.0002764180454579755 -0.01185486060863634 -0.06057351575979257" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.38751000       2.91388000       7.58902000      -0.33446239       1.88857913      -0.97682808
Cr       7.18562000       2.83654000       1.42592000       0.97081875       0.80034055      -1.56634754
Cr       3.46446000       1.53648000       7.40792000       0.20300528      -2.14954212       0.04738643
Cr       2.21793000       1.64073000       1.32505000       1.37345742      -0.44062200       0.61105406
Cr       5.00076000       1.65517000       0.00498000      -1.60145890      -1.53118293      -0.39061484
Cr      -4.01115000       2.91796000       8.83532000      -3.31219830       1.22311342      -1.54499650
Cr      -1.84958000       1.44958000       4.52861000      -0.82625058      -1.69314081      -2.20790772
Cr       2.84612000       0.09104000       4.41820000       0.43975627      -0.65760643      -1.57366604
O       -2.74902000       1.55061000       8.34327000       1.37606364      -0.82991385      -0.51757560
O        8.37777000       1.59205000       0.38981000       0.75703725      -1.33968153       1.00430643
O        2.20778000       2.85229000       8.03295000       1.14928681       1.47554925       0.67640990
O        3.44947000       0.19984000       0.56212000      -0.40434274      -0.14736774       0.23397202
O       -0.13107000       1.58003000       7.13699000      -0.17620608      -1.09112461       0.62953776
O        6.01202000       1.36764000       1.63794000      -0.89493015       0.07811496       1.69094221
O        4.86429000       2.74583000       7.06019000       0.48451061       1.66667346      -0.38532434
O        0.90760000       0.16041000       1.65253000       0.58298104       0.08786171       1.85899792
O       -2.02386000       2.82885000       5.72121000      -0.98554722       1.71799582       2.45993004
O        7.85755000       2.93103000       3.19049000       1.38164996       0.00068620      -0.14330821
O        2.61006000       1.52694000       5.64617000      -0.33462642       0.62295396       0.83278395
O        3.28852000       1.60567000       3.00014000      -2.02202121      -0.04115726       0.16916075
Zn       5.79605000       2.50131000       5.32163000      -0.34865190       1.12422758       1.04309851
Zn       0.18192000       0.18430000       3.50091000      -0.11347302      -0.13133643      -0.74533509
Zn       0.57856000       1.75105000       5.40016000       1.03049073      -0.32716020      -0.20529791
Zn       5.02271000       1.24191000       3.58369000       1.60511114      -0.30626011      -1.00037810
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.05369143 magmom=26.7524316 free_energy=-158.06779784 stress="-0.06137719649216842 -2.1934916253148213e-05 -0.005722959972678687 -2.1934916253148213e-05 -0.07137851562388746 -0.016951658691935396 -0.005722959972678687 -0.016951658691935396 -0.07114831597847268" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.42415000       2.86803000       7.55981000       1.03757834       2.31632189       1.56097196
Cr       7.16450000       2.80484000       1.40837000       1.02780287       0.60665166      -0.86765823
Cr       3.56850000       1.57260000       7.39063000      -1.23354846      -1.57458157       1.32607616
Cr       2.24980000       1.61880000       1.35579000       0.69206928      -1.67563714      -1.55985940
Cr       4.90720000       1.58273000       0.10325000       1.90976741       0.95988458      -0.85361725
Cr       0.01230000       0.07744000       0.00189000      -0.82978496      -0.89689958      -0.34684507
Cr      -1.92692000       1.40729000       4.35816000      -0.45225885      -0.01154036       2.64541584
Cr       2.94094000       0.12315000       4.31330000      -1.53891819       0.38260843       2.01829868
O       -2.64756000       1.50231000       8.34240000       0.01039051       0.11089136      -0.21802604
O        8.47516000       1.46558000       0.49107000      -0.55412930      -0.09783030       0.03067860
O        2.26760000       2.94222000       8.37386000       0.51643655       0.22026620      -0.40412997
O        3.63403000       0.37491000       0.62256000      -1.93875370      -3.34426251       0.46688252
O       -0.08916000       1.57299000       7.31352000      -0.01646337      -0.92900767      -2.28283523
O        5.90192000       1.30010000       1.74105000       0.19155848       0.58388292       1.67719328
O        4.84948000       2.89842000       6.99465000       0.05024963       1.42973985       1.04583657
O        0.91021000       2.80029000       1.75530000      -0.96686979       2.30534414      -0.27700410
O       -2.00707000       2.72377000       5.85287000      -1.81270111       0.86454024      -2.62783864
O        8.04388000       2.92825000       3.17461000       0.24451184      -0.81055019      -2.12054517
O        2.64563000       1.53540000       5.68985000       0.03632108       0.58972766      -0.17801628
O        2.98784000       1.71809000       3.03030000       1.46190844      -1.64685476       0.91584182
Zn       5.68808000       2.62599000       5.31909000       0.81747220       0.42971890      -0.00201796
Zn       0.28209000       0.22820000       3.47388000      -0.56598607      -0.34912353       0.19591410
Zn       0.61521000       1.65137000       5.34897000       0.39132343      -0.02087624       1.22877968
Zn       4.94523000       1.22772000       3.56755000       1.52202374       0.55758602      -1.37349589
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.76927619 magmom=26.9203619 free_energy=-158.77977182 stress="-0.04992101647324201 0.007320371928872425 -0.0019318710682811632 0.007320371928872425 -0.06121135707936552 -1.6023826378880087e-06 -0.0019318710682811632 -1.6023826378880087e-06 -0.06420317958992403" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.40833000       2.93868000       7.55993000       0.26554694      -0.21727026      -1.06899198
Cr       7.19871000       2.81005000       1.37511000       1.06651262       0.63360502       1.40205533
Cr       3.59134000       1.53829000       7.43410000      -1.95872523       1.86584990       1.60216440
Cr       2.30293000       1.52043000       1.33983000      -1.99962118      -0.23912933      -0.02545695
Cr       4.89603000       1.53258000       0.14754000       1.34996565      -0.33539146      -0.19352780
Cr       5.74193000       0.12657000       8.85036000       1.75171693      -1.76456274       0.21509748
Cr       7.85037000       1.36079000       4.31159000       0.38450447      -0.19881305       0.00817458
Cr       2.93908000       0.14949000       4.32511000      -0.94813371      -1.39652841       3.09273761
O       -2.59081000       1.46819000       8.34467000      -0.13817348       0.35099893      -0.45876185
O        8.53032000       1.38464000       0.56075000      -1.91392704       1.67003196       0.01885566
O        2.36359000       0.08361000       8.55447000      -1.05671770      -0.24607539      -2.96485384
O        3.51468000       0.05619000       0.69880000      -0.37666709      -0.64574828      -0.51289147
O       -0.07144000       1.42280000       7.20845000      -0.51192079       0.62280062      -0.21389960
O        5.89275000       1.36254000       1.95836000       1.05910984       0.17876820      -2.15078867
O        4.85743000       0.25987000       7.13997000       0.75597199      -2.43132674      -1.65087595
O        0.87565000       2.88881000       1.67855000       1.66647290       0.63356783       0.12217302
O       -2.22924000       2.82980000       5.67034000      -0.13571553       0.16746090       0.79141079
O        8.20979000       2.80960000       2.96856000       0.05862166       0.32243338       1.54741006
O        2.73070000       1.64826000       5.68811000      -0.29492356      -0.28393491       0.44022153
O        2.83715000       1.57699000       3.16161000       1.06986861       0.83483889      -1.92496584
Zn       5.62854000       2.75787000       5.31591000       0.20379220       0.23408237       0.60206122
Zn       0.34323000       0.25120000       3.47262000      -1.00749544      -0.72892729      -0.38375469
Zn       0.66565000       1.56411000       5.34879000       0.29081726       0.31444025       1.08640463
Zn       4.94773000       1.23430000       3.51327000       0.41911965       0.65882964       0.62000232
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.27698968 magmom=26.8639696 free_energy=-159.29207433 stress="-0.07062353937202077 -0.025609300839449622 0.004130700694343824 -0.025609300839449622 -0.07951768573204236 0.013074062920441788 0.004130700694343824 0.013074062920441788 -0.055196434526577264" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.38238000       0.02804000       7.50071000      -1.21156505      -1.62437500      -0.31855828
Cr       7.28119000       2.86423000       1.40910000      -0.48231336       1.86333161      -0.82827682
Cr       3.52405000       1.58550000       7.53308000      -0.27398571       0.20677059       0.12453033
Cr       2.24289000       1.41662000       1.31718000       0.96579349       1.38658306      -0.97811267
Cr       4.96317000       1.47335000       0.16122000      -0.60537852      -0.51153441      -2.06818409
Cr       9.81094000       0.08918000       0.00261000       0.78820509      -0.21790039      -0.78502640
Cr       7.80165000       1.32871000       4.30076000       0.42539137       1.00741001       0.03876593
Cr       2.87382000       0.11683000       4.48153000       0.05221018      -0.00681771      -0.84848690
O       -2.59520000       1.46946000       8.28413000      -0.03495556      -0.07685558      -0.46551134
O        8.36071000       1.54191000       0.55078000       0.93023712      -0.71960470      -0.19049042
O        2.23426000       0.09947000       8.31716000       1.14307659      -0.13575710       0.03293287
O        3.45172000       2.66828000       0.61541000       0.87158951       2.74325462      -0.59714422
O       -0.13406000       1.41426000       7.14986000       0.55850281       0.92369954      -0.14644960
O        6.03759000       1.45567000       1.75030000      -0.53067650      -0.59985063       2.05506244
O        4.88151000       0.18626000       7.12842000      -1.26259367      -0.51522839      -0.42393054
O        1.06559000       0.08630000       1.56021000      -2.16956989      -2.72414718       2.77951034
O       -2.36299000       2.92934000       5.57560000       0.88182531      -1.25495746       1.97736966
O        8.25948000       2.76466000       3.05202000       0.08073014       0.79282357      -0.28301533
O        2.79241000       1.66974000       5.75997000      -0.84911940      -1.10953955       0.47271152
O        2.89919000       1.52134000       3.09237000       1.30120870       0.32090753       0.92987511
Zn       5.58703000       2.87909000       5.32309000      -0.30965614      -0.14220922       0.39637611
Zn       0.35264000       0.23698000       3.47138000      -0.38813573      -0.80816049      -0.72994244
Zn       0.71494000       1.50649000       5.39049000      -0.01231947       0.43499093       0.69917692
Zn       4.98065000       1.27166000       3.48715000       0.13149869       0.76716636      -0.84318217
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.58950574 magmom=26.8971805 free_energy=-159.60339252 stress="-0.05751289255736967 0.006882884812345903 0.009684756529684096 0.006882884812345903 -0.061668286727755005 -0.011858618977047052 0.009684756529684096 -0.011858618977047052 -0.047539725215793145" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.41081000       2.95738000       7.40310000       0.23205279       0.08815530       1.57002501
Cr       7.34559000       0.04524000       1.42348000      -0.56032499      -0.25143826      -0.92650870
Cr       3.43616000       1.64439000       7.61592000       0.75830054      -2.21259753      -1.36627210
Cr       2.22134000       1.38444000       1.27606000       1.80384825      -0.00044220       0.47925455
Cr       5.00876000       1.39441000       0.06118000      -1.68263162       0.48546267      -0.96806213
Cr       5.81105000       0.03582000       8.81875000      -0.11442786      -0.28025325      -0.27608313
Cr       7.78540000       1.34663000       4.32274000       0.06946686       0.85527206       1.96140977
Cr       2.81614000       0.06213000       4.60121000       1.02602791      -0.64053212      -2.15308581
O       -2.66562000       1.44471000       8.20380000       0.54593540      -0.18855469       0.51387221
O        8.41719000       1.60184000       0.49197000       0.26402125      -0.49950715       1.30017938
O        2.19215000       0.07753000       8.11435000       0.46276525       0.27956556       1.40934323
O        3.57289000       2.78078000       0.42360000      -1.19449219       0.95070828       1.30684691
O       -0.13643000       1.53160000       7.17862000       0.36808299      -1.10988710      -1.03829363
O        6.06618000       1.47309000       1.70857000      -0.26067493       0.48830709       1.13834891
O        4.73225000       2.94720000       7.14926000       0.43623457       1.52722152      -0.48367871
O        0.97411000       2.81396000       1.76391000       0.46134248       0.40305446      -1.63018411
O       -2.25478000       2.85398000       5.73428000      -0.98424928       0.05344588      -1.45262870
O        8.19864000       2.86853000       3.12717000       0.21955149      -0.28651006      -1.02894993
O        2.73044000       1.50901000       5.86012000      -0.65382760       0.63616307      -0.15031912
O        3.12969000       1.54152000       3.12586000      -0.79116031      -0.27567944      -0.04162144
Zn       5.53508000       0.02576000       5.33323000       0.50657341      -0.41304870       0.77696323
Zn       0.34010000       0.18194000       3.46423000      -0.56812792      -0.36080427       1.31051205
Zn       0.75308000       1.47497000       5.44988000      -0.70831853       0.26945221       0.08147004
Zn       5.02630000       1.34595000       3.44482000       0.36403202       0.48244667      -0.33253781
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.89287317 magmom=26.8862173 free_energy=-158.90128784 stress="-0.06612681850088323 0.00805879074902052 0.015315424037174917 0.00805879074902052 -0.07088035017218997 -0.010842383177034561 0.015315424037174917 -0.010842383177034561 -0.05331775931004773" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.42466000       2.91592000       7.37733000      -0.25881220       0.33192041       1.48749700
Cr       7.37199000       0.18930000       1.40269000      -0.82068603      -1.55029663      -0.57362626
Cr       3.39826000       1.57799000       7.61982000       1.80196973      -0.84597569      -0.69998346
Cr       2.32256000       1.38521000       1.27497000      -0.20257301      -0.04822175       1.28464625
Cr       0.90240000       1.35501000       8.75542000      -0.57576486       2.49316870       1.95080983
Cr      -4.00930000       2.91924000       8.75444000      -0.34203712      -0.21273509       1.35870690
Cr       7.78952000       1.40600000       4.44017000       0.36961109      -0.48582567      -1.60252503
Cr       2.82655000       2.93308000       4.59553000       0.91513732       0.06538625      -1.75406742
O       -2.71987000       1.39402000       8.25589000       1.04594651       0.24335176      -0.88855204
O        8.61956000       1.52813000       0.57256000      -1.64681941       0.02775315      -0.31620206
O        2.19925000       0.07393000       8.19743000       0.82130268      -0.60637849       0.88360603
O        3.56069000       0.13233000       0.41001000       0.00275117      -2.32490892       0.14261689
O       -0.12401000       1.47213000       7.13181000      -0.67642818      -0.32458344      -0.48042596
O        6.02914000       1.55125000       1.74400000       0.16866262       0.50106908      -1.18794269
O        4.65545000       0.05904000       7.21655000       0.40648627       0.39905008      -1.38273865
O        0.87957000       2.56387000       1.65942000       0.30180485       1.81986060       0.98406173
O       -2.24136000       2.80344000       5.66342000      -0.95899150       1.48929505       1.43421006
O        8.07200000       0.00330000       3.10498000       0.96576410      -0.48517731       0.73441936
O        2.61301000       1.43733000       5.87922000       0.55859822       0.45386535       0.38458576
O        3.15194000       1.49614000       3.20221000      -0.51387563      -0.38620548      -0.41980060
Zn       5.49627000       0.11530000       5.36116000       0.22788696      -0.42765046       0.40721956
Zn       0.30425000       0.10138000       3.52600000      -0.41184833      -0.49417707      -0.83921724
Zn       0.75025000       1.45807000       5.49125000      -0.95984536       0.11800616      -1.50734688
Zn       5.09980000       1.45276000       3.40082000      -0.21823989       0.24940942       0.60004893
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.71627305 magmom=26.8582058 free_energy=-158.72591231 stress="-0.057509393623527284 0.0036973605987597746 0.016409217559842204 0.0036973605987597746 -0.07693117463445139 0.008543292863158474 0.016409217559842204 0.008543292863158474 -0.062311332286293715" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.45477000       2.88395000       7.44284000      -1.33972629      -0.60458516       0.38784449
Cr       7.33862000       0.25553000       1.36752000      -1.15313455      -2.13829276       1.03461500
Cr       3.44994000       1.43880000       7.57993000       0.09990337       2.05964923       0.94725733
Cr       2.41841000       1.39307000       1.36144000      -2.10389349      -0.05459216      -0.52279328
Cr       0.82598000       1.44832000       8.67478000       1.31511989       1.00783939       2.16316442
Cr      -3.99419000       2.81876000       8.74921000      -0.23833612       0.60830357       0.71896161
Cr      -2.04557000       1.46273000       4.50222000      -0.09917043       1.14465226      -0.84659179
Cr       2.90194000       2.83003000       4.47841000      -0.15163641       1.01884215       0.64001308
O       -2.60757000       1.36799000       8.24214000       0.03679554      -0.01985617      -0.02370942
O        8.59151000       1.43302000       0.57623000      -0.02530359       1.30227381      -1.02946573
O        2.28661000       0.01583000       8.48086000       0.83979891       0.61319564      -2.53088492
O        3.54348000       0.09401000       0.45716000       0.38859077      -2.31845252       0.05010914
O       -0.25192000       1.32392000       7.08227000       0.60422191       1.09435754      -0.88667815
O        6.02241000       1.71763000       1.53284000      -0.78887429      -0.72028533       2.16931104
O        4.74275000       0.20710000       7.11787000       0.39447971      -2.21896157       0.26293210
O        0.96505000       2.63245000       1.58755000       0.49506586       1.48657805       1.95138860
O       -2.38923000       0.03579000       5.72472000      -0.10270720      -0.87569951       1.38082159
O        8.03829000       0.02978000       3.20387000       0.71245783      -0.19527172      -0.89878448
O        2.64214000       1.45664000       5.87261000      -0.47740336      -0.74465106      -0.52347933
O        2.97215000       1.36104000       3.20739000       1.22254961       0.03851956      -0.75190958
Zn       5.45764000       0.19507000       5.39939000       0.67903383      -0.24755349      -1.19202431
Zn       0.24142000       2.94269000       3.58834000      -0.33140633      -0.23295423      -1.53537312
Zn       0.69308000       1.44724000       5.44304000       0.21512312      -0.02918814      -0.66496043
Zn       5.19094000       1.59325000       3.38762000      -0.19154830       0.02613263      -0.29976385
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.80901705 magmom=26.8553119 free_energy=-158.82183924 stress="-0.0705396280427362 -0.010508128599201189 0.008264667445583039 -0.010508128599201189 -0.07500603910946795 0.01766884402910893 0.008264667445583039 0.01766884402910893 -0.06450420406109574" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.54582000       2.82795000       7.51986000       2.15324460       0.29555391      -0.11620036
Cr       7.23728000       0.21315000       1.39080000       0.46064606      -0.57277969      -0.61212905
Cr       3.52960000       1.39516000       7.55124000       0.56545181       1.39734641      -1.28251202
Cr       2.39232000       1.39992000       1.43185000      -0.61331258       0.16313360      -2.16615337
Cr       0.83128000       1.59587000       8.71456000       2.54526804      -2.44739582      -0.75526323
Cr      -3.98613000       2.75550000       8.80650000       0.31020726       1.65696419       0.95754332
Cr      -2.02862000       1.55105000       4.50921000      -0.77561920       0.04109673       1.42648410
Cr       2.96892000       2.76587000       4.37403000      -0.66723041       0.19023761       1.75266543
O       -2.54416000       1.34347000       8.29601000      -1.24148312      -0.31177610       1.43516828
O        8.53177000       1.48354000       0.40448000      -0.16107851      -0.31849840       2.01096661
O        2.43611000       0.05623000       8.35829000      -1.05628713      -0.13021398      -0.34072671
O        3.59907000       2.68297000       0.50021000      -2.58371271       2.83319328       1.05882202
O       -0.29146000       1.34835000       7.03957000       0.45582875       0.05593823       0.08786026
O        5.91176000       1.74391000       1.60098000       0.31983073      -0.57409639       0.73588533
O        4.84523000       2.93719000       7.16414000      -0.78838589      -0.34180923      -0.71818871
O        1.16511000       0.00065000       1.77085000      -1.50900110      -1.66311573       0.10132255
O       -2.49097000       0.16342000       5.94682000      -0.00096361      -0.71998879      -2.49605809
O        8.08440000       0.04673000       3.20799000      -0.14760578       0.34085697      -0.92038977
O        2.69477000       1.36380000       5.75652000      -0.38526048      -0.50093663       0.07632000
O        2.97983000       1.25387000       3.14968000       1.80814645       0.91709510       0.07291373
Zn       5.44358000       0.26636000       5.36751000       0.59244050      -0.18635263      -0.22379837
Zn       0.16615000       2.80645000       3.58838000       0.47221238       0.66411556      -1.69901152
Zn       0.63589000       1.43371000       5.34124000       0.93486068      -0.49550728       1.10607218
Zn       5.28102000       1.74475000       3.38167000      -0.68819677      -0.29306092       0.50840737
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.30403618 magmom=26.8644705 free_energy=-159.31557341 stress="-0.05835426111343242 -0.027099441420085416 0.014966887675608755 -0.027099441420085416 -0.07090041935156917 0.011395657078608148 0.014966887675608755 0.011395657078608148 -0.04277961893225999" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.54516000       2.79919000       7.55926000       1.04185297       1.04074852      -0.07330361
Cr       7.16688000       0.13813000       1.39913000       1.15200236      -0.26478587      -1.61194027
Cr       3.61670000       1.41458000       7.46194000      -1.91375050      -1.53808368       0.41776007
Cr       2.32197000       1.40949000       1.41770000       0.62506656      -0.75821056       1.08198744
Cr       0.93241000       1.63400000       8.74719000      -0.82377924      -0.96250334      -0.29444384
Cr       0.07538000       2.78752000       0.05441000      -1.69127577       0.92325762       1.37889583
Cr      -2.06031000       1.62851000       4.55307000      -0.02186837      -0.74175372      -1.18771875
Cr       2.98283000       2.72877000       4.37024000      -0.44840322       0.63717697       0.23195567
O       -2.70849000       1.31328000       8.54633000       0.61247704      -0.02714654      -1.88748181
O        8.49171000       1.47349000       0.52437000      -0.41647368      -0.22897522       0.48787740
O        2.36204000       0.07826000       8.15743000       0.32848946      -0.16589848       0.85490417
O        3.41469000       2.72011000       0.59035000       0.27470978       1.48971758      -0.74382123
O       -0.22031000       1.40903000       7.12783000      -0.39676811      -0.59615308      -0.66475523
O        5.88891000       1.63262000       1.65553000       0.74040445      -0.07294561       0.05742971
O        4.86340000       2.72393000       7.20738000       1.57502368       2.74027908      -1.57528698
O        1.10203000       2.95761000       1.89109000      -0.86634078      -1.33102477      -0.55547532
O       -2.44642000       0.11338000       5.78426000       0.34462580       0.16278154       1.23027480
O        8.04831000       0.11387000       3.12140000      -0.08666836       0.05013436       0.56476770
O        2.73136000       1.22567000       5.64885000      -0.32492186       0.73736229       1.18800589
O        3.26314000       1.31217000       3.11568000       0.39869403      -0.35776456      -0.87438558
Zn       5.45461000       0.31736000       5.30398000       0.36343740      -0.31517620       1.07592542
Zn       0.12081000       2.72026000       3.51992000       0.01063321       0.82998190      -0.79728942
Zn       0.62555000       1.39804000       5.29016000       0.72014719      -0.61083264       1.62629320
Zn       5.32996000       1.86340000       3.42625000      -1.19731404      -0.64018561       0.06982475
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.50278482 magmom=26.8200562 free_energy=-158.51489965 stress="-0.05275488495007254 0.0003022148268261636 -0.0026457561388477852 0.0003022148268261636 -0.06124356324148904 -0.006494930274793335 -0.0026457561388477852 -0.006494930274793335 -0.05648927868190248" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.48504000       2.83791000       7.57257000      -0.46982313       0.84938607      -0.17872698
Cr       7.17867000       0.05125000       1.34814000       0.91223472      -0.59327383      -0.45140515
Cr       3.64115000       1.37956000       7.36529000      -0.19438423       0.42892291       1.66965532
Cr       2.28856000       1.39229000       1.45544000       0.78989146      -0.44468721      -0.79270402
Cr       0.98905000       1.60821000       8.75125000      -2.28598692      -1.15061990       0.20776733
Cr      -0.01050000       2.86491000       0.20019000      -1.42370537      -0.33753297      -2.27048618
Cr       7.76127000       1.64820000       4.52299000       0.32249058      -1.05650325      -0.92355597
Cr       2.97413000       2.72921000       4.39451000       0.15481738       0.59637603      -1.07325713
O       -2.81244000       1.32253000       8.52476000       0.95229961       0.59777164      -0.74701226
O        8.43562000       1.40549000       0.71407000       0.72383110       0.85084193      -1.38797431
O        2.22711000       0.03783000       8.19363000       2.10109434       0.46157128      -0.23596523
O        3.31704000       0.02017000       0.54643000       1.23744167      -1.59167722       0.40347329
O       -0.18829000       1.39021000       7.21942000      -0.25834373      -0.02133949      -1.62254260
O        5.98680000       1.51878000       1.56295000      -0.65851718       0.50421507       2.12135090
O        5.02114000       2.92001000       7.11129000      -1.19953392      -0.10600900       0.82418183
O        0.92419000       2.69805000       1.79809000       1.13423860       1.39854191       1.39104359
O       -2.25677000       0.09353000       5.77151000      -0.30232086       0.73883974       1.17151145
O        7.93263000       0.16404000       3.14308000       0.43352942      -0.46131765      -0.02465227
O        2.75085000       1.24089000       5.68648000      -0.81298039       0.30877748      -0.13623675
O        3.49825000       1.35450000       3.00096000      -1.63729644      -0.35246300       0.62686017
Zn       5.47927000       0.35122000       5.28564000       1.14833032       0.05258103       1.29664611
Zn       0.07675000       2.68364000       3.44142000      -0.47974433       0.61066729       1.02086377
Zn       0.64843000       1.33417000       5.30938000       0.02095357      -0.28411256       0.88711808
Zn       5.32976000       1.93978000       3.49008000      -0.20851625      -0.99895631      -1.77595299
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.50836322 magmom=26.9318872 free_energy=-158.51974804 stress="-0.057877609344778674 0.009579590433878836 0.00013474018856435933 0.009579590433878836 -0.06290538790266188 -0.0006414099398647273 0.00013474018856435933 -0.0006414099398647273 -0.05006477343299903" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.43404000       2.94563000       7.58317000      -0.93263650      -0.31983637       0.60610912
Cr       7.25652000       2.89492000       1.28115000      -1.70167711       1.13281269       1.16601404
Cr       3.65671000       1.36512000       7.33187000      -2.73235237       3.10583775       1.69698286
Cr       2.29975000       1.33136000       1.46205000      -0.07773750       0.04590169      -2.07314827
Cr       0.92556000       1.50485000       8.76102000      -0.28544875      -0.08541108       1.11457986
Cr       9.69441000       2.93717000       0.22585000       4.16971804      -0.19270323      -2.22996441
Cr       7.73302000       1.60533000       4.43616000       0.61296136      -0.11274145       2.35841917
Cr       2.98248000       2.77750000       4.37416000      -0.35139678       1.29105454      -0.48467236
O       -2.76123000       1.44743000       8.36764000       0.69500006      -0.20607454       0.76042330
O        8.48577000       1.45495000       0.63515000      -1.14058197       0.02874044       0.06415147
O        2.34789000       0.05374000       8.28806000       0.49703499      -0.38381835      -0.65805454
O        3.49657000       0.02227000       0.53076000       0.22609462      -1.15605680       0.48408011
O       -0.17561000       1.39979000       7.12914000       0.38473968       0.73005305      -0.08112237
O        5.97723000       1.47538000       1.70888000      -0.02402689      -0.02142886      -0.38786642
O        4.95258000       0.15533000       7.23084000       1.04141256      -2.72958785      -1.26162666
O        0.95842000       2.69088000       1.79636000       0.28353581       1.18056436       0.59657083
O       -2.08554000       0.17995000       5.85354000      -1.70189186      -0.63780462      -2.11685623
O        7.82870000       0.09391000       3.18963000       0.89014852      -0.09038749      -1.75874116
O        2.67354000       1.36703000       5.67588000      -0.05409527      -0.74525342       0.34246235
O        3.33371000       1.34978000       3.04930000       0.07992353      -0.22646334       0.75419446
Zn       5.55879000       0.39042000       5.33561000       0.89323351      -0.25022660       1.35256505
Zn       0.00409000       2.67549000       3.42126000       0.32489835       0.41185158       1.14051503
Zn       0.67803000       1.24356000       5.36866000      -0.44446251       0.09009795      -0.30940378
Zn       5.31508000       1.96835000       3.47952000      -0.65239352      -0.85912006      -1.07561146
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.49508767 magmom=27.0357369 free_energy=-157.51053898 stress="-0.06969441508530094 -0.011929452185150747 0.011808076446998422 -0.011929452185150747 -0.09710293970730746 0.008355595248491096 0.011808076446998422 0.008355595248491096 -0.06500161351624187" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.42455000       0.11891000       7.59416000       0.39378979      -1.08198370      -1.63289789
Cr       7.28070000       2.80659000       1.26908000      -2.21799553       1.89221633      -0.01252646
Cr       3.56330000       1.49986000       7.37835000      -0.39020787      -0.46258341       1.26482920
Cr       2.31290000       1.26206000       1.37864000       0.97730714       2.55428496       0.38027976
Cr       0.83272000       1.34038000       8.84100000       3.00931624       0.01384911      -0.48062062
Cr       9.69658000       0.05199000       0.11853000       4.32035165       0.10279083       0.49269884
Cr       7.73551000       1.54234000       4.42856000       0.53248603       0.16728574      -1.24973661
Cr       2.97638000       2.90500000       4.34537000      -0.55197036      -1.39512884       2.43205616
O       -2.54023000       1.58591000       8.32849000      -0.41988559      -0.62936963       0.40827505
O        8.46488000       1.55436000       0.44882000      -0.83656938      -1.46878391       0.97412743
O        2.50376000       0.03273000       8.30661000      -1.69013240      -0.31288818      -1.15318551
O        3.81542000       2.76990000       0.55923000      -3.17006232       1.07892078       0.78986156
O       -0.12978000       1.55356000       7.11524000      -0.21336652      -0.22151410       0.18460719
O        5.93807000       1.42303000       1.70972000       0.27877906      -0.39683493      -0.42772382
O        4.87816000       2.92858000       7.23958000      -0.15317553       0.97043309      -2.74536405
O        1.09415000       2.92391000       1.85443000      -1.89450219      -1.66060843      -0.49846804
O       -2.14032000       0.12441000       5.64204000      -0.44163101      -0.91570121       2.77180903
O        7.83988000       2.92251000       3.04040000       1.15517992       0.62405068       1.01773968
O        2.64716000       1.43031000       5.67655000       0.30814505      -0.13249563       0.71190171
O        2.97298000       1.34963000       3.21772000       1.18835182       1.63190099      -3.19316787
Zn       5.70153000       0.42974000       5.45926000      -0.69752699      -0.66084406       0.07494692
Zn      -0.07197000       2.68781000       3.46973000       1.42488154       0.40254691       0.10361154
Zn       0.69642000       1.12746000       5.40973000      -0.33662101       0.41334252      -0.60466848
Zn       5.26566000       1.95756000       3.42466000      -0.57494153      -0.51288591       0.39161528
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.74983035 magmom=26.9193716 free_energy=-157.75973204 stress="-0.07970439911065266 -0.01414770530023203 -0.0020762603990183005 -0.01414770530023203 -0.056194098834774366 -0.009816657736615003 -0.0020762603990183005 -0.009816657736615003 -0.07200599640031896" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.41165000       0.18580000       7.51541000       0.93168700      -1.44408017       0.24441911
Cr       7.21139000       2.81361000       1.26637000       0.91605604       0.59290446      -0.86143204
Cr       3.44339000       1.60554000       7.46717000       2.00838870      -2.44417326      -0.51976612
Cr       2.33616000       1.32147000       1.32778000      -0.66595849       1.31235684       0.09715198
Cr       4.92756000       1.19730000       0.04875000      -0.36161748       1.71908001      -2.08558728
Cr       0.00883000       0.10232000       0.02706000       0.11307379      -0.81719728      -1.27915867
Cr       7.76367000       1.47648000       4.39375000       0.14781178      -0.96503339      -0.10361588
Cr       2.93547000       0.02676000       4.40634000      -0.12544391      -0.31074512      -0.44368633
O       -2.44721000       1.62698000       8.38808000      -1.32585941      -0.24179022      -1.31353295
O        8.46776000       1.48936000       0.39367000      -0.76806767      -0.29512064       1.11082765
O        2.34827000       2.95923000       8.18906000      -0.77619282       0.59042938       0.86601760
O        3.71789000       2.73443000       0.65765000      -1.48504200       0.46985957       0.42814058
O       -0.11790000       1.64317000       7.20746000       0.31339756      -0.80755254      -1.27101398
O        5.97290000       1.30782000       1.57421000       0.23400333       0.42848718       2.64876296
O        4.84505000       2.85062000       6.98721000      -0.76057889       0.95878172       2.00900607
O        0.98397000       2.92316000       1.69477000       0.04504426      -0.57021278       0.88546323
O       -2.21541000       2.90168000       5.75616000       0.31457876       0.80765222       0.19045663
O        7.97874000       2.89704000       3.03225000      -0.58101535       0.40969477       0.04083906
O        2.74477000       1.46305000       5.74101000      -1.15186278       0.33381865      -0.81582606
O        2.80820000       1.51899000       3.07276000       1.91120785      -0.32523276       2.05464703
Zn       5.79936000       0.44445000       5.55889000      -1.15630283       0.05023839      -1.91281068
Zn      -0.07213000       2.71575000       3.53773000       2.59251063       0.16614011      -0.69224607
Zn       0.69654000       1.03973000       5.40894000      -0.08211423       1.03230233       0.42257689
Zn       5.19171000       1.92327000       3.40288000      -0.28770383      -0.65060749       0.30036728
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.24729453 magmom=27.0331334 free_energy=-158.25913113 stress="-0.061370103297914765 -0.003928345475954657 0.01159460242949015 -0.003928345475954657 -0.07074057018345928 -0.017846390172466062 0.01159460242949015 -0.017846390172466062 -0.04823394904577552" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.34946000       0.16252000       7.44678000       0.11016035      -1.71162198       2.00084036
Cr       7.19184000       2.85084000       1.24145000       1.62605246      -0.42369569       0.63739899
Cr       3.42916000       1.56465000       7.50486000       0.71940001      -1.16897525      -0.47350499
Cr       2.31497000       1.45881000       1.32465000      -2.21300698      -0.64265282       1.58447159
Cr       4.93785000       1.17493000       0.02675000      -1.79133151       2.88726234       0.95930862
Cr      -3.89862000       0.09932000       8.75068000      -3.25459167      -0.74064753       0.10227355
Cr       7.80006000       1.38363000       4.35865000       0.15255782       0.82439701       0.75618387
Cr       2.88913000       0.07936000       4.44080000       0.30234557       0.27534669      -0.23639923
O       -2.63789000       1.56650000       8.28129000       1.42030307      -0.03914257      -0.77147703
O        8.45463000       1.38387000       0.49011000      -0.88198166       0.36980147      -0.01655383
O        2.14315000       0.00540000       8.20244000       2.68325544      -1.14255035      -0.24083142
O        3.45811000       2.85479000       0.76174000       0.85326688       0.54143726      -1.27289964
O       -0.06581000       1.55104000       7.15494000       0.01583798       0.29565812      -0.38246440
O        5.99441000       1.29206000       1.75051000      -0.71356718       0.92827441      -0.15999092
O        4.70851000       0.04299000       7.13526000       0.66991960       0.64294111      -0.62067813
O        0.86331000       2.81637000       1.62646000       1.43743794       0.56204116       1.84378802
O       -2.17234000       2.84701000       5.82715000      -0.70672438       0.32883048      -1.88036898
O        7.95342000       2.92007000       3.08127000       0.33878946      -0.89350350      -0.75322368
O        2.72060000       1.55387000       5.68657000      -0.75625357      -0.11640854       1.45217120
O        2.93973000       1.59644000       3.18729000       1.02063205      -0.70826375      -1.53724472
Zn       5.82029000       0.45643000       5.55063000      -1.82529090      -0.64157134      -0.49368337
Zn       0.04800000       2.74440000       3.57349000       0.79831668      -0.18969170      -1.67458378
Zn       0.69057000       1.01379000       5.41516000       0.20890427       1.23071485       0.44835923
Zn       5.10970000       1.86413000       3.41882000      -0.21443172      -0.46797988       0.72910868
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.67379581 magmom=27.0956412 free_energy=-158.68926077 stress="-0.07621584260730714 0.01706493864349865 0.00882502140303357 0.01706493864349865 -0.07418500830492208 -0.0011689404436976791 0.00882502140303357 -0.0011689404436976791 -0.046311568291984406" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.29139000       0.03501000       7.44877000      -1.79286028      -0.93660822       0.01564809
Cr       7.25572000       2.86680000       1.27638000      -1.73896937      -0.20542129       0.86866782
Cr       3.45863000       1.47859000       7.50630000      -1.20602928       1.69984660       1.42777229
Cr       2.19618000       1.56579000       1.41290000       1.91509318      -1.94105691      -0.75113978
Cr       4.87149000       1.30882000       0.03192000       1.57506693       1.29683465       1.40474226
Cr      -3.92135000       0.05083000       8.64086000      -1.27350716      -0.56281788       3.07203410
Cr       7.85222000       1.33039000       4.35073000       0.18132241       1.13338017      -1.00600866
Cr       2.85871000       0.13172000       4.45264000       0.54005635      -0.60780108       0.28407190
O       -2.68659000       1.47321000       8.07639000       1.78907171       0.69952863       0.18706757
O        8.32689000       1.35677000       0.57250000       1.00435107       0.76262220      -0.70967998
O        2.23964000       2.83663000       8.30372000       0.08974588       0.51948349      -0.08092694
O        3.38768000       0.12238000       0.60414000      -0.44000548      -1.06469798      -0.31038529
O       -0.01422000       1.45410000       7.15511000      -0.65378905       0.40880097      -0.62626098
O        5.90268000       1.43307000       1.78549000       0.23158006      -0.31657213      -0.58077158
O        4.71373000       0.19523000       7.24856000       1.07935953      -2.56671940      -3.29755483
O        0.97347000       2.86950000       1.76292000      -1.02380591       2.14218770      -0.30801360
O       -2.13299000       2.87687000       5.61945000      -0.13242767      -0.49509056       1.97377220
O        7.90457000       2.81407000       3.06658000       1.44258325       0.07673681       0.10023184
O        2.62032000       1.62800000       5.78913000      -0.14991564      -0.47090297      -0.47284432
O        3.17787000       1.55224000       3.14329000      -1.35349040       0.55283788      -0.77645973
Zn       5.75072000       0.44428000       5.48850000      -0.88077058      -0.72907985      -0.03403655
Zn       0.21854000       2.75913000       3.54387000      -0.84973666      -0.25794086      -0.64161309
Zn       0.69085000       1.05162000       5.42723000      -0.02916998       1.04082880       0.07020269
Zn       5.02301000       1.78413000       3.49205000       1.67624710      -0.17837877       0.19148458
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.66933788 magmom=26.8577543 free_energy=-158.68275537 stress="-0.05761344089137267 -0.008216259805006386 -0.016024681677841646 -0.008216259805006386 -0.05492957359224 0.01889175799787079 -0.016024681677841646 0.01889175799787079 -0.07466977630110729" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.32839000       2.82726000       7.43378000      -1.26952712       1.89101593      -0.38416398
Cr       7.23806000       2.87719000       1.37371000      -0.61351766       0.64783996      -0.91354928
Cr       3.44916000       1.46316000       7.54524000       0.99609387      -0.47183116      -0.23817703
Cr       2.15949000       1.58786000       1.47583000       1.49640426       1.56121695      -4.28844491
Cr       4.87408000       1.51173000       0.08801000      -0.57230373      -0.21245909      -1.30453833
Cr       5.84700000       2.94918000       8.67762000       0.28417912       0.24963628       0.78568935
Cr      -1.95164000       1.33275000       4.31698000      -0.16495937      -0.35421868       1.05287749
Cr       2.86430000       0.15062000       4.47154000       0.42796825      -0.75473690      -0.38188823
O       -2.58823000       1.46755000       7.99938000      -0.66826162      -0.40781994       1.28963120
O        8.36771000       1.43259000       0.52196000       0.59706713      -0.18102335      -0.05177231
O        2.30660000       2.82268000       8.42858000      -0.26965998       1.17019330      -1.17788358
O        3.37073000       0.17466000       0.39331000       0.43752530      -0.91814224       2.50613218
O       -0.05832000       1.41746000       7.18302000       0.50103147      -0.45972998      -1.13349104
O        5.87504000       1.50724000       1.65495000       0.76026221      -0.73676907       3.16783775
O        4.88065000       2.91705000       6.98871000      -2.25407232      -0.27539701       1.64475816
O        0.96870000       0.23616000       1.71559000      -1.38114188      -2.18467488      -0.01088429
O       -2.07000000       2.85097000       5.64300000      -0.77156227      -0.25323043      -0.20887386
O        8.05452000       2.74523000       3.06704000       1.09100581       1.11424816      -0.39988786
O        2.59135000       1.60424000       5.80824000       0.26061013      -0.03948722      -0.33782749
O        3.11620000       1.57383000       3.01930000       0.60067175       0.35137106       2.33002804
Zn       5.64122000       0.39805000       5.39949000       1.23723491      -0.57648671      -0.70856605
Zn       0.34933000       2.75761000       3.49829000      -1.20881009      -0.01892857      -0.03097057
Zn       0.68408000       1.13967000       5.42607000      -0.48977602       0.76377139       0.25354123
Zn       5.01204000       1.70174000       3.59158000       0.97353784       0.09564222      -1.45957660
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.965161 magmom=26.8148242 free_energy=-158.97794032 stress="-0.04212173251929155 -0.007244698592720846 0.0022749180350541288 -0.007244698592720846 -0.06403010276031611 0.009837435040170574 0.0022749180350541288 0.009837435040170574 -0.05186601096981879" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.42421000       2.76406000       7.39740000       0.34437772       1.46832490       1.27156759
Cr       7.18034000       2.91503000       1.44006000       1.31227400       0.39851700      -0.35016164
Cr       3.47367000       1.43376000       7.55792000      -1.03777859      -1.11478563      -0.71946111
Cr       2.20778000       1.65325000       1.35849000      -0.17967618      -0.70511280      -0.69363570
Cr       4.88205000       1.68039000       0.09654000       0.39811707      -1.91492445      -0.12393623
Cr       5.76420000       2.90835000       8.75287000       0.25758315       0.34823722      -1.06033795
Cr      -1.89771000       1.33446000       4.33289000       0.14481090       0.20222427      -0.03254426
Cr       2.89254000       0.12466000       4.47061000      -0.11048223      -0.32072013       0.33526379
O       -2.67896000       1.42386000       8.20210000      -0.05135272       0.02432964       0.08878542
O        8.57956000       1.47851000       0.40655000      -1.29857811      -0.60642899       0.93675246
O        2.28746000       0.03260000       8.39001000       0.18561629      -0.57288325       0.15141533
O        3.45569000       0.05500000       0.55240000      -0.58509049       0.88734509       0.27821801
O       -0.09708000       1.34968000       7.15115000      -0.44849708      -0.00821945       0.22403992
O        5.94440000       1.46213000       1.87692000      -0.30152339       0.20091555      -0.36936826
O        4.74705000       2.66347000       7.06125000       1.28170587       2.79565435      -0.96894697
O        0.80612000       0.25085000       1.54993000       1.70327875      -0.79104831       2.11311823
O       -2.10302000       2.78277000       5.63625000      -1.14956494       0.57041264       0.03801011
O        8.30120000       2.85372000       3.04140000      -0.78522088      -0.42600508      -0.25884560
O        2.67873000       1.55346000       5.73692000      -0.45979894       0.26402846       1.36873107
O        2.99774000       1.64027000       3.20454000       0.52593402      -0.47888462      -1.76370264
Zn       5.58646000       0.31784000       5.29188000       0.75365278      -1.51053758       2.23627725
Zn       0.41950000       2.75402000       3.46997000      -0.69367425       0.29228312      -0.51331206
Zn       0.65768000       1.25717000       5.41116000       0.55187995       0.36012300      -0.24726516
Zn       5.05598000       1.63662000       3.62875000      -0.35799271       0.63715504      -1.94066158
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.98025095 magmom=26.8566614 free_energy=-158.99162683 stress="-0.050804295695787004 -0.004774755598530826 0.001034210129200757 -0.004774755598530826 -0.067562262408966 0.00017082848822456116 0.001034210129200757 0.00017082848822456116 -0.06322894296099318" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.50467000       2.79306000       7.40390000       0.09902818       0.57794296       0.42968441
Cr       7.19106000       0.01236000       1.49104000       0.91205051      -0.20799028      -1.06349537
Cr       3.46944000       1.35887000       7.51593000       0.33392860       1.09456198       0.62197907
Cr       2.24322000       1.68087000       1.21402000       0.74327758      -2.79151414       3.03177328
Cr       4.90087000       1.73209000       0.07943000       0.19025146      -1.82157474       0.31437989
Cr       5.70664000       2.89020000       8.79002000       0.83643803       0.18303408       0.88963517
Cr      -1.83536000       1.34722000       4.36432000      -0.37180987       0.58982401      -0.66790636
Cr       2.91458000       0.08110000       4.47834000      -0.02852866       0.19474765       0.04199416
O       -2.79004000       1.41299000       8.41696000       0.21934175       0.24176775      -2.26509933
O        8.54086000       1.41112000       0.43837000      -1.14776097       0.07820606       0.67906959
O        2.21356000       0.14520000       8.42707000       0.57349509      -0.01573964       0.02343106
O        3.55464000       0.04435000       0.75684000      -0.44468390       0.87252257      -0.88179104
O       -0.20871000       1.31696000       7.24301000      -0.00248175       0.29801783      -1.08803591
O        6.02436000       1.46106000       1.93574000      -0.23360729       0.74731854      -0.70095024
O        4.73859000       2.87719000       7.10291000       0.09505863       0.12491853      -0.67312727
O        0.94645000       0.02833000       1.63632000       0.08887490       0.88653830      -0.30777506
O       -2.28312000       2.81789000       5.59272000      -0.35152845       0.26611635       0.96605053
O        8.31121000       2.90876000       3.01784000      -0.08523179      -0.70390749       0.43596561
O        2.71818000       1.53010000       5.81637000      -1.23133891       0.05106449      -0.57712701
O        2.95587000       1.60859000       3.16391000       0.57417964      -0.39205160      -0.96394224
Zn       5.57768000       0.16894000       5.28154000       0.47319701      -0.54077709       1.38988941
Zn       0.45725000       2.76532000       3.43586000      -0.76033631       0.29075422       0.38969143
Zn       0.64630000       1.38761000       5.37860000       0.43933820      -0.09786636       0.87121874
Zn       5.08094000       1.60609000       3.58053000      -0.92115169       0.07408604      -0.89551250
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.59801801 magmom=26.8651482 free_energy=-158.60840708 stress="-0.0734916462962783 -0.0021741431592358935 0.016391973225078283 -0.0021741431592358935 -0.0754859773884425 0.006839014443069821 0.016391973225078283 0.006839014443069821 -0.045820694676810006" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.58929000       2.86504000       7.42629000      -0.04167796       0.81093509       0.98648883
Cr       7.26201000       0.07120000       1.49024000      -1.13282681      -0.74549262      -0.88414185
Cr       3.45493000       1.33447000       7.49379000      -1.21405440       2.34409292       1.07979735
Cr       2.31933000       1.53690000       1.20891000       0.45220746      -0.75650980       1.09891444
Cr       4.92973000       1.66458000       0.07070000      -0.52375761      -0.33162665       0.38962675
Cr       9.74404000       2.88823000       0.01061000       0.41768541       0.35813450       0.25732223
Cr      -1.79820000       1.39349000       4.37953000      -1.35767352      -0.04509663       1.42441552
Cr       2.93018000       0.03655000       4.47306000      -0.01550910      -0.20169839      -1.18080615
O       -2.81549000       1.47809000       8.28113000       1.27658785      -0.01794479      -0.31799646
O        8.28199000       1.34178000       0.59283000       1.91469719       1.78379062      -0.83507497
O        2.12323000       0.19083000       8.52899000       0.54077274      -0.90858405      -1.33332485
O        3.66224000       0.17531000       0.75625000      -0.25973640      -1.35444156      -1.25784639
O       -0.31673000       1.41618000       7.26923000       1.16323998       0.41456436      -1.29587011
O        6.04234000       1.60693000       1.73625000      -1.42234659      -0.75023912       1.77826199
O        4.83131000       0.22377000       7.07581000       0.44110935      -2.07790609       0.12821086
O        1.15636000       2.92885000       1.67613000      -1.66667129       1.08243796      -0.44447471
O       -2.38944000       2.92461000       5.70698000       0.97806323      -0.37387121      -0.43671241
O        8.19757000       2.85383000       3.14067000       0.91051033       0.45779368      -0.86700102
O        2.58107000       1.50770000       5.79329000       0.05601472      -0.00757746      -0.09497894
O        3.02819000       1.48232000       3.00803000       0.77994474       0.38387292       1.59975591
Zn       5.58649000       2.92696000       5.34000000      -0.15587996       0.27463536      -0.27852458
Zn       0.46436000       2.79943000       3.42970000      -0.84865439       0.52260453       0.03104387
Zn       0.64727000       1.52864000       5.36865000      -0.13549416      -0.50370099       1.13846841
Zn       5.05957000       1.57837000       3.47698000      -0.15655083      -0.35817259      -0.68555374
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.59614476 magmom=27.0331801 free_energy=-158.61252696 stress="-0.07051453978500097 -0.008749872416063656 0.01691880343158731 -0.008749872416063656 -0.06852732237796488 0.009211560322625824 0.01691880343158731 0.009211560322625824 -0.062102864508357204" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.64783000       0.02612000       7.48392000       2.64620840       0.61737459      -0.11407369
Cr       7.27571000       0.09747000       1.44218000      -0.82172749       0.24969428       0.03317447
Cr       3.38463000       1.42782000       7.51648000       1.33648444       1.37455455      -0.40959500
Cr       2.44983000       1.33244000       1.29170000      -1.41436109       2.68722225       0.21687528
Cr       4.92262000       1.55681000       0.06455000       0.14304159       0.80935397      -1.89369721
Cr       9.76213000       2.91645000       0.09278000       0.47728259       0.92333436      -1.81164366
Cr      -1.84648000       1.44234000       4.46240000      -0.70003661       0.10391949       0.12732139
Cr       2.92969000       2.93507000       4.39957000      -0.28899001      -0.32902053       1.18563682
O       -2.74605000       1.52360000       8.13165000      -0.00201195      -0.40487609       1.50483448
O        8.38984000       1.57721000       0.58357000      -0.55844048      -0.64262063       0.27165366
O        2.16305000       0.12533000       8.41382000       0.57436363      -0.78011844      -0.23523431
O        3.71273000       0.10075000       0.53296000      -1.42512591      -1.27374604       0.27792614
O       -0.26726000       1.60344000       7.12939000       0.14209936      -0.67332001       0.38606982
O        5.88802000       1.67596000       1.73505000       1.32975410      -0.63235686      -0.10051323
O        4.90004000       0.17277000       7.21306000      -1.74996029      -0.86853474      -1.32047175
O        1.05303000       0.08053000       1.56030000       0.77929592      -1.73393276       2.49704341
O       -2.24446000       0.01692000       5.72763000      -1.02383440      -0.64752010      -0.54485139
O        8.19267000       2.89395000       3.18990000       0.33136139       0.62008998      -1.39578063
O        2.55001000       1.46001000       5.71493000       0.68953727      -0.13753799       0.71286419
O        3.18505000       1.40985000       3.12891000      -1.16752843       0.37165433      -1.42021360
Zn       5.58775000       2.72334000       5.38023000       0.18890505       0.57058176       0.33330909
Zn       0.43261000       2.86753000       3.44514000      -0.84600040       0.59966794      -0.75882922
Zn       0.62524000       1.65192000       5.40359000       0.00520538      -0.58631462       0.58633051
Zn       5.03354000       1.52955000       3.35041000       1.35447793      -0.21754870       1.87186442
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.01416046 magmom=26.9184099 free_energy=-159.02720304 stress="-0.05774143375891158 0.0015261884790074203 0.018140388208565728 0.0015261884790074203 -0.0707694706925535 -0.008249736413829464 0.018140388208565728 -0.008249736413829464 -0.06983975049774988" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.55870000       0.15138000       7.51583000       1.14765100      -1.09422670      -0.68100109
Cr       7.24290000       0.11943000       1.40346000       0.75701790       0.04835650      -0.75717208
Cr       3.38516000       1.56760000       7.51771000       1.61193832      -1.99733435      -0.00801672
Cr       2.48652000       1.26933000       1.37747000      -2.99433245       1.54699236      -2.19544333
Cr       0.85186000       1.48588000       8.82500000       0.63247694      -0.12079200      -0.95845818
Cr       9.81841000       0.04018000       0.07269000       0.57111737       0.86123291      -0.76521486
Cr      -1.93313000       1.48419000       4.52483000       0.31289338      -0.07947837      -3.08881259
Cr       2.90702000       2.86510000       4.38283000      -0.09683379       0.30671907       1.40415339
O       -2.69588000       1.55041000       8.28833000      -0.06913626      -0.19407523       0.25152553
O        8.48967000       1.70277000       0.56665000      -1.43685756      -1.77761880       0.63848502
O        2.30863000       2.95310000       8.25558000      -1.06148171       1.26186133       0.86666106
O        3.53842000       2.85481000       0.38403000      -0.43593889       0.84290903       1.96919990
O       -0.22148000       1.66032000       7.14331000      -0.32007815      -0.88257596      -0.20353658
O        5.96206000       1.60037000       1.65301000      -0.22128481      -0.24663731       0.52611557
O        4.66310000       2.92159000       7.23781000       1.38339680       1.31169441      -1.63708079
O        1.05572000       2.90471000       1.69974000       1.19087910      -0.37246782       0.08399297
O       -2.19660000       2.94774000       5.68210000      -1.33016159       0.55364782       2.02496021
O        8.19693000       0.09439000       3.07005000      -0.07798972      -0.38391695       0.83031337
O        2.71152000       1.39373000       5.72331000      -0.84039197       0.25530750      -0.11706734
O        3.09840000       1.38951000       3.10122000       1.02371500      -0.17904549       0.34506588
Zn       5.58735000       2.56841000       5.40940000      -0.23268177       0.83994364       0.34110106
Zn       0.37033000       2.95994000       3.44639000      -1.09043607       0.35098564       0.35775691
Zn       0.59805000       1.73110000       5.44567000       0.93099741      -0.60277676      -0.37638082
Zn       5.06942000       1.47118000       3.33194000       0.64552150      -0.24870449       1.14885351
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.1646133 magmom=27.0664645 free_energy=-159.18107337 stress="-0.07028565941985315 0.0020462695170043016 0.008182739518102448 0.0020462695170043016 -0.07731155750366071 -0.01102500604532601 0.008182739518102448 -0.01102500604532601 -0.05770906630995075" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.42255000       0.18994000       7.50799000      -1.84896734      -2.12783191       1.34150327
Cr       7.25864000       0.12577000       1.34953000      -0.04203623      -1.60768433      -0.48557681
Cr       3.45618000       1.58403000       7.50762000       0.06574685      -1.33368039      -0.04592861
Cr       2.36631000       1.30863000       1.36261000       0.15401752       0.17678101       0.11885431
Cr       0.86657000       1.43355000       8.70568000       0.46001217       0.61303690       2.73370383
Cr       0.03170000       0.14476000       0.01285000      -0.77223306      -1.17676912       0.51170573
Cr      -2.00318000       1.52274000       4.44413000      -0.20165708       0.99157440       0.52428183
Cr       2.88022000       2.81792000       4.43979000       0.29227180       0.72934280      -0.46317689
O       -2.71115000       1.54853000       8.48079000       0.84564288      -0.65438571      -1.79961108
O        8.41551000       1.52535000       0.59018000       0.49298740       1.23704893      -0.71637543
O        2.23739000       0.04828000       8.27600000       1.09298041       0.12120440      -0.49944255
O        3.42004000       2.81240000       0.53726000       1.36362058       0.32959685      -0.35876241
O       -0.21612000       1.57045000       7.19468000       0.23134181       0.85548830      -2.43296192
O        6.00020000       1.50852000       1.55646000      -1.06027587       0.90805105       1.77922035
O        4.67943000       0.02451000       7.04607000       0.81503286       0.81778288       0.80954056
O        1.21976000       2.73473000       1.79176000      -2.18475961       1.51272089       0.72970415
O       -2.31468000       0.04419000       5.83987000      -0.39167890       0.08134230      -1.07000669
O        8.12320000       0.17545000       3.10794000       0.22070407      -1.26274017      -0.37994496
O        2.75711000       1.38284000       5.70917000      -1.23907349      -0.05324888       1.05073874
O        3.09435000       1.33910000       3.13846000       1.16034550      -0.13552687      -0.20208684
Zn       5.57646000       2.47484000       5.43483000       0.24064624       0.88532279      -0.14537865
Zn       0.27224000       0.10086000       3.47308000      -0.18644498       0.07173343      -0.13049835
Zn       0.61021000       1.76723000       5.45023000       0.59316802      -0.71142679      -0.37327243
Zn       5.13806000       1.40471000       3.39217000      -0.10139154      -0.26773277      -0.49622914
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.51125419 magmom=27.371538 free_energy=-159.52010087 stress="-0.05395152882510468 -0.007585861478824545 0.017280329497116078 -0.007585861478824545 -0.053684574299338074 -0.0017642806749911101 0.017280329497116078 -0.0017642806749911101 -0.04153400151150177" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.38426000       0.10440000       7.53164000      -0.96028788      -0.67074026      -0.32642364
Cr       7.26637000       0.05568000       1.28875000      -1.16488954      -0.42462895       0.38655925
Cr       3.52704000       1.50325000       7.47964000      -0.30382946       1.26673961       0.45635353
Cr       2.24611000       1.37628000       1.35549000       2.16861420       0.47238990       1.50088172
Cr       0.90213000       1.43233000       8.72682000      -0.85398344       1.22144777       1.53774279
Cr      -3.99003000       0.16676000       8.82499000      -0.82961703      -1.98631273       0.78448561
Cr       7.78190000       1.59502000       4.37327000       0.03904340      -0.70912815       1.92825994
Cr       2.87414000       2.80727000       4.48546000       0.37855110       0.28885121      -0.40668215
O       -2.66168000       1.49788000       8.38976000       1.37692689       1.08280070      -0.56905447
O        8.47495000       1.44685000       0.46924000      -0.46006063       1.34836580       0.76285767
O        2.24992000       0.11159000       8.27309000       1.45287491      -1.12716770      -0.33701038
O        3.57209000       2.86946000       0.63869000      -1.09426227      -0.02528631      -0.99853507
O       -0.16334000       1.58594000       7.03577000      -0.54445176      -0.12696961       1.25365572
O        5.87861000       1.52815000       1.66833000       1.48373448      -0.15567082      -0.18640140
O        4.94913000       0.30471000       7.11137000      -0.33012499      -1.48356852      -0.83161709
O        1.02451000       2.86082000       1.83213000      -0.33195273       0.24258518      -0.89831071
O       -2.40904000       0.15132000       5.82529000       0.61330594      -0.39901869      -0.60543523
O        8.00556000       0.06248000       3.13451000       0.43199898       0.77661199      -1.51698346
O        2.61952000       1.38423000       5.80593000      -0.30546871      -0.29268216      -0.19539903
O        3.22290000       1.28012000       3.19680000      -0.50001585       0.53313255      -1.03693065
Zn       5.57219000       2.42796000       5.43741000       0.19005013       0.99382016       0.96939746
Zn       0.15876000       0.21189000       3.52508000      -0.02618506      -0.10532527       0.03879654
Zn       0.65419000       1.76723000       5.40378000       0.33031925      -0.48648699      -1.07974054
Zn       5.21223000       1.31889000       3.45163000      -0.76028992      -0.23375873      -0.63046639
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.4178487 magmom=26.9004439 free_energy=-158.43370745 stress="-0.055024895966825485 0.0033818644896306802 -0.01382629201575727 0.0033818644896306802 -0.05393365419154168 -0.002525529518699116 -0.01382629201575727 -0.002525529518699116 -0.05800663772237214" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.41164000       2.93489000       7.52209000       0.93530896       2.25334286      -1.16802985
Cr       7.21060000       2.91318000       1.25280000       1.26543412       1.30206816      -0.35708729
Cr       3.59317000       1.46990000       7.45027000      -0.28128519       0.93682318       0.54448461
Cr       2.23837000       1.47034000       1.44321000       0.27113711       0.52874449      -0.66935746
Cr       4.96302000       1.50320000       0.00160000      -0.41107174      -0.03463007      -1.27375215
Cr      -3.99782000       0.08960000       8.82634000       0.17442145       0.18410251       0.14107835
Cr       7.69779000       1.64117000       4.38736000       0.91584044      -0.89263781      -0.65029040
Cr       2.90412000       2.81783000       4.50632000       0.34613966       0.22055626      -0.57461119
O       -2.48762000       1.55790000       8.23844000      -1.93187377      -0.92058827       1.73840418
O        8.53773000       1.60641000       0.41274000      -0.39452544      -0.52861446       0.47005615
O        2.44051000       2.94500000       8.24921000      -1.03540395       0.06440918       0.09445931
O        3.64164000       2.95727000       0.49628000      -0.82592443      -0.06334530       0.56135890
O       -0.16307000       1.55972000       7.14449000       0.80248070      -0.90652345      -0.98981747
O        5.98822000       1.51589000       1.65536000      -0.37465074      -1.03038302       0.76493606
O        5.13879000       0.36304000       7.14667000      -1.37619049      -1.23721831      -2.58014061
O        0.72772000       0.16960000       1.69225000       1.94473219      -0.36080967       2.07502584
O       -2.29415000       0.17106000       5.66286000       0.09230794      -0.81115414       1.28215406
O        7.89709000       0.03622000       2.99289000       0.89876563       0.98875845       1.27139946
O        2.50958000       1.34907000       5.85423000       1.05063438      -0.01431747      -0.73633883
O        3.18843000       1.31757000       3.14396000       0.17959996       0.16739149       0.51596127
Zn       5.56684000       2.43338000       5.46073000       0.13909416       1.08847588       0.65999951
Zn       0.03392000       0.32862000       3.58793000      -0.13190367      -0.63982431      -1.72231070
Zn       0.71011000       1.74251000       5.29279000      -1.18301964      -0.19356971       1.39407251
Zn       5.26376000       1.20470000       3.50303000      -1.07004764      -0.10105647      -0.79165425
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.88035768 magmom=26.7946862 free_energy=-157.89610182 stress="-0.06154736015356542 0.009437521683751685 -0.0065162966956707705 0.009437521683751685 -0.07493105510430877 -0.0210058533329461 -0.0065162966956707705 -0.0210058533329461 -0.07204323409260924" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.39374000       2.90173000       7.44081000       1.13270488       0.49905426       1.18828182
Cr       7.21506000       2.86334000       1.22721000       1.20559542       0.51482378       0.82294790
Cr       3.63920000       1.48175000       7.43790000      -0.91819441       0.36769624       0.05784996
Cr       2.24535000       1.60083000       1.51512000       0.29511490       0.79358826      -2.07325791
Cr       4.92901000       1.57931000       0.08129000      -0.39694714      -0.84557903      -1.78694210
Cr      -4.00474000       0.01554000       8.84227000       1.22748144       1.93488546      -0.21243102
Cr       7.66277000       1.62665000       4.38310000       0.71311923      -0.87501271      -0.53970491
Cr       2.95752000       2.84476000       4.49202000      -0.00516936       0.25907738      -0.76081279
O       -2.60233000       1.53895000       8.40012000      -0.39420710      -0.01642050      -0.51665808
O        8.57625000       1.70022000       0.41168000      -0.22374749      -2.22928904       0.16998793
O        2.45831000       2.83362000       8.24432000      -0.67677329       0.77807088      -0.22783982
O        3.56858000       0.09082000       0.43033000      -0.71958665      -0.15361818       1.73047432
O       -0.07848000       1.40341000       7.19462000      -0.30750648       0.89753969      -1.57867513
O        6.06077000       1.34626000       1.63731000      -1.18422020       0.72302537       1.36444092
O        5.03984000       0.21931000       6.98878000      -1.03077930      -0.39564655       2.79014880
O        0.84188000       0.35412000       1.74967000      -0.10080126      -1.64243343       1.04806885
O       -2.07401000       0.04341000       5.65138000      -0.95421775       0.89220234       0.92890050
O        7.89242000       0.17745000       3.04648000       0.11234336      -0.70213078      -0.23672042
O        2.69975000       1.33467000       5.73218000      -0.22669110       0.75319801       1.06090233
O        3.09878000       1.41026000       3.19039000       1.17947844      -0.50216307      -0.13305421
Zn       5.56215000       2.48170000       5.47603000       1.04350002      -0.35823573      -2.52010717
Zn      -0.10454000       0.41820000       3.58480000       1.02713535      -1.10751281      -1.66766524
Zn       0.71809000       1.71061000       5.22635000      -0.01900191       0.10414679       1.92169478
Zn       5.26960000       1.07322000       3.53662000      -0.77862960       0.31073338      -0.82982931
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.3786416 magmom=26.5248441 free_energy=-157.39460653 stress="-0.06917395762188869 0.004857112954322296 -0.007421540625191977 0.004857112954322296 -0.08721192545565325 -0.00753252444413649 -0.007421540625191977 -0.00753252444413649 -0.061463024195690476" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.28842000       2.91237000       7.40834000       0.38435304       0.10520844       1.84023560
Cr       7.29529000       2.84854000       1.24334000      -1.69861345       0.28051251      -0.01281942
Cr       3.63045000       1.51856000       7.43586000      -3.08234747      -2.22701464       2.19644421
Cr       2.24840000       1.77458000       1.50190000       0.74741295      -1.93922100      -0.05910619
Cr       4.85380000       1.60869000       0.06104000       0.79940962      -1.01744159      -0.29217959
Cr      -3.97616000       0.03584000       8.85431000      -1.06283167       0.24002911       2.08798902
Cr       7.67928000       1.57705000       4.36728000       0.45084453       0.01934642       1.40883163
Cr       3.01753000       2.89748000       4.43843000      -0.64002848       0.85688209       0.34979638
O       -2.82745000       1.53675000       8.55131000       2.14651441       0.36571763      -1.50479026
O        8.58766000       1.43918000       0.44316000      -0.79308386       0.30586244       1.22537056
O        2.31708000       2.84001000       8.23793000       0.72889838       0.12939999       0.34195120
O        3.43773000       0.16172000       0.62787000      -0.31372429       0.59568089      -0.63794422
O       -0.03405000       1.39665000       7.05139000      -0.27106378       0.68698204       0.52596647
O        5.90609000       1.26306000       1.74609000       0.85538929       0.61620903      -0.42226454
O        4.76108000       2.90553000       7.28731000       3.24476598       1.43313953      -2.83596329
O        1.08445000       0.26207000       1.99611000      -1.41998931      -0.06472885      -0.93231253
O       -2.00608000       2.95828000       5.71168000      -1.83707280       0.60540343      -1.00780300
O        7.83822000       0.14758000       3.10271000      -0.11885700      -1.18665590      -1.15969474
O        2.97557000       1.45639000       5.70155000      -1.21705379      -0.21727332      -0.03487286
O        3.14266000       1.45597000       3.21024000       0.74698069      -0.08614396      -1.36729499
Zn       5.59333000       2.52866000       5.38436000      -0.13852024       0.42127850       1.38900999
Zn      -0.19778000       0.46010000       3.49661000       2.57498278      -0.95846353      -0.43391830
Zn       0.72139000       1.68597000       5.24352000       0.41637315       0.18301664       0.56910607
Zn       5.23469000       0.93759000       3.54392000      -0.50273868       0.85227410      -1.23373720
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.58110122 magmom=26.5903934 free_energy=-157.59556053 stress="-0.06524261815642143 0.00846120495331597 0.001223767857142358 0.00846120495331597 -0.07289720916766483 0.011018592851008603 0.001223767857142358 0.011018592851008603 -0.054159598201272176" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.18517000       2.94412000       7.45561000      -4.31194477       1.53121686       0.48593258
Cr       7.27449000       2.84684000       1.26776000      -4.03839037      -1.62281659      -0.01631670
Cr       3.48627000       1.46149000       7.52882000       1.44475149      -0.83286772       0.43969236
Cr       2.28705000       1.82571000       1.48504000       0.31832860      -2.92265699      -1.21906957
Cr       4.83117000       1.56891000       0.02750000       1.09665245      -0.53761688       0.94647880
Cr       0.07572000       0.08745000       0.10785000       0.59004165      -0.43358589      -0.50335724
Cr       7.72174000       1.52188000       4.41731000      -0.03230486      -1.05333029      -0.21395638
Cr       3.04621000       0.02712000       4.39749000      -0.81090846       0.48964672      -0.01195947
O       -2.70267000       1.61937000       8.44586000       1.08777955       0.39426639      -0.10447913
O        8.41035000       1.20231000       0.66948000       0.74943241       2.58246593      -0.95252728
O        2.22370000       2.85623000       8.32272000       1.26373266       0.13773228      -0.99438986
O        3.37294000       0.28544000       0.65660000       0.56048952      -0.23755245      -0.96634878
O       -0.06349000       1.52682000       7.09388000       1.14163246      -0.64712511      -0.87920020
O        5.87140000       1.34441000       1.67088000       1.02221684      -0.14598142       0.75504993
O        4.94784000       2.79104000       7.21653000      -1.21748094       0.44800788      -0.11384336
O        1.08329000       0.16704000       2.02654000      -0.99399626       1.63844485      -1.24397927
O       -2.21802000       0.04463000       5.67672000       0.41275898      -0.41639205       1.49276608
O        7.73577000       2.85990000       3.04335000       1.56616677       1.40984141       1.55082762
O        3.04159000       1.57007000       5.68654000      -1.38726153      -0.73809950       0.07810881
O        3.27326000       1.52287000       3.06387000       0.21782382       0.19425848       1.03990461
Zn       5.62300000       2.59189000       5.34249000      -0.26813001      -0.10660243       1.97338001
Zn      -0.16826000       0.45125000       3.38748000       0.78121503      -0.70395895       0.68598253
Zn       0.75189000       1.67414000       5.28137000       0.22720691       0.05375377      -0.17487097
Zn       5.17945000       0.84667000       3.49545000       0.58018806       1.51895168      -2.05382513
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.46583594 magmom=27.1754152 free_energy=-158.47557726 stress="-0.07939838508970459 -0.016478030485064486 -0.00309528689010814 -0.016478030485064486 -0.06811937257922569 0.007431188924761023 -0.00309528689010814 0.007431188924761023 -0.05982631857537588" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.29643000       0.09006000       7.49830000      -0.82602570       0.87807635       0.03303378
Cr       7.07284000       2.79783000       1.31550000       3.34105503       1.63458334       0.55193726
Cr       3.41074000       1.34273000       7.62552000       3.60767263       0.80275799      -1.64837776
Cr       2.34675000       1.71152000       1.42401000      -0.41144138       0.73856795      -1.53852161
Cr       4.89380000       1.49485000       0.03480000       0.41456032       0.98403713      -1.03524587
Cr       0.08625000       0.12453000       0.16545000      -1.95082232      -0.47194664      -3.95797057
Cr       7.76051000       1.41677000       4.47819000      -0.24709238       0.15030585       0.92566404
Cr       3.02636000       0.13148000       4.37950000      -0.59674783      -0.41932003       0.59539115
O       -2.45545000       1.76837000       8.35441000      -0.48038312      -0.63079236       0.33942118
O        8.32127000       1.32460000       0.73733000      -0.16410066      -0.17681122      -0.94389338
O        2.26720000       2.86480000       8.29980000      -0.10845641      -0.67527084      -0.08036300
O        3.47196000       0.32607000       0.50222000      -0.27265889      -1.58603880       1.55179454
O        0.01778000       1.58124000       7.14889000      -0.75921923       0.35462060      -1.61821151
O        5.94677000       1.38866000       1.62432000      -1.95450416      -1.61807590       2.35723383
O        4.99427000       2.86003000       7.20536000      -2.40724901      -0.18165247       0.51248471
O        0.97592000       0.33277000       1.73017000       2.11455374      -0.28795828       3.07833330
O       -2.30685000       0.01322000       5.83605000       0.57929836      -0.67538955      -0.48736559
O        7.84269000       2.83801000       3.17033000       0.36400619       0.73637159      -0.97988378
O        2.86319000       1.56386000       5.67730000      -0.89015896       0.29657634       0.94399278
O        3.34799000       1.65675000       3.06611000      -0.43148426      -0.43556256      -0.13160689
Zn       5.63529000       2.64630000       5.38297000      -0.52407435       0.08544484       1.06862251
Zn      -0.09336000       0.40657000       3.32783000       0.93508753      -0.55591047       0.60904955
Zn       0.80060000       1.66890000       5.29606000      -0.24583020      -0.00513842       0.09117662
Zn       5.15569000       0.83347000       3.36794000       0.91401505       1.05852558      -0.23669527
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.77020664 magmom=27.2299202 free_energy=-158.78167611 stress="-0.08724433067822732 -0.010131065732250635 0.011917862595239788 -0.010131065732250635 -0.06793506346737975 -0.003200365592302619 0.011917862595239788 -0.003200365592302619 -0.0649915248157889" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.43132000       0.23359000       7.52161000       2.82905150      -0.16208118       0.34818099
Cr       7.02785000       2.80284000       1.40535000       2.91569911       0.05969600      -0.69283392
Cr       3.51240000       1.29083000       7.60991000      -2.17089228       2.64218447      -0.36069117
Cr       2.40463000       1.64838000       1.31799000       0.77390022       1.69513537       0.78272157
Cr       0.90677000       1.46339000       8.83785000      -1.14107061       0.11615103      -1.47202759
Cr       0.02078000       0.13802000       0.04408000       0.11642916      -0.18953422       0.96147733
Cr      -2.08674000       1.33651000       4.56703000       0.16920674       1.27806275      -0.56211676
Cr       2.97643000       0.20016000       4.40628000      -0.33517381      -0.74199537       0.47781952
O       -2.43457000       1.80144000       8.37125000      -1.52692425      -0.88064150      -0.60175439
O        8.31728000       1.42680000       0.60470000      -0.36058715      -1.03534963       1.03372138
O        2.27456000       2.80380000       8.30115000       0.16091694       0.14092121       0.63011577
O        3.60682000       0.13032000       0.54533000      -0.46365557       0.51152296      -0.01102141
O       -0.03482000       1.66759000       7.08152000      -1.14541333       0.14351754      -0.00102523
O        5.79801000       1.27110000       1.73746000       1.46571436       1.33923420      -2.24081629
O        4.67060000       2.87604000       7.36302000       2.23628452      -1.90609819      -2.85673809
O        1.12221000       0.36789000       1.69987000      -1.01363194      -1.79208171       0.76193566
O       -2.22743000       2.84405000       5.86263000      -1.13247826       0.06300906      -0.40475466
O        7.94379000       2.92989000       3.17680000      -0.20401457      -0.96845576      -0.54701126
O        2.65819000       1.57040000       5.78585000       1.10239063       0.33760570       0.19308687
O        3.24180000       1.70518000       3.09069000       0.21083579      -0.56649562      -0.12463248
Zn       5.61523000       2.69269000       5.45200000      -0.59392089       0.18322132       0.16155341
Zn       0.01441000       0.34524000       3.32928000       0.99621904      -0.33523777       0.24694773
Zn       0.82686000       1.66716000       5.29178000      -1.42941262       0.07707601       0.05425814
Zn       5.16583000       0.86769000       3.28912000      -1.45947274      -0.00936667       4.22360490
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.97139336 magmom=26.9582753 free_energy=-158.98160966 stress="-0.06220635652530925 -0.015584432955670304 0.010007561396067528 -0.015584432955670304 -0.0643811873552961 -0.0008483547958160295 0.010007561396067528 -0.0008483547958160295 -0.04992056631687932" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.41225000       0.33191000       7.53349000      -1.69444973      -2.29026842      -0.29685324
Cr       7.15394000       2.82575000       1.45547000       0.09008839       0.05115011      -1.94549428
Cr       3.51507000       1.35645000       7.55977000      -1.24304080      -0.89885557       1.03820065
Cr       2.46950000       1.66943000       1.28207000      -2.11621694      -1.17783621       1.42452890
Cr       0.89904000       1.44618000       8.70723000      -0.15079548      -0.10500277       0.28714217
Cr       5.75789000       0.12761000       8.81747000       1.18332212      -0.77076737       1.45704417
Cr      -2.06546000       1.32271000       4.59848000       0.26097554       0.62394572      -2.21937212
Cr       2.91097000       0.21368000       4.45662000      -0.17954472      -1.42090272       0.35548911
O       -2.69778000       1.69466000       8.33558000       1.61553572       0.36082819      -0.29147924
O        8.32992000       1.31796000       0.60247000       0.00322653       0.05175560       0.41952071
O        2.26169000       2.80033000       8.41436000       1.01008399       0.65403112      -1.49581965
O        3.70621000       0.02149000       0.56022000      -0.84839777       1.46112418      -0.53598160
O       -0.24913000       1.76907000       7.09810000       1.57889600       0.03877800      -0.89662586
O        5.84617000       1.34132000       1.54687000       0.21630865      -0.34360703       2.87584625
O        4.72669000       2.71955000       7.14970000       0.25271827       1.45629544       0.48510686
O        1.16267000       0.12895000       1.73497000      -0.09906635       0.66305707      -0.65445513
O       -2.26795000       2.80944000       5.79746000      -0.60123656       0.74142968       1.70609787
O        7.95937000       2.87587000       3.16417000       0.86226625      -0.26822437       0.89028288
O        2.72873000       1.61102000       5.85874000      -0.88015398       0.28482142      -1.12811091
O        3.10386000       1.63859000       3.14359000       0.93711086       0.28557677      -0.40012624
Zn       5.56546000       2.73807000       5.50407000       0.48791852      -0.10343082      -1.57545051
Zn       0.15386000       0.27492000       3.36433000      -0.07778736      -0.42215506       0.19797442
Zn       0.78196000       1.67113000       5.27671000      -0.72996020       0.13905609       0.49219581
Zn       5.12922000       0.90854000       3.39263000       0.12219904       0.98920094      -0.18966102
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.99353904 magmom=26.9496369 free_energy=-159.00528292 stress="-0.05613211627385645 0.002539542561773474 0.008407187307023773 0.002539542561773474 -0.07130923811193339 0.007501482666747949 0.008407187307023773 0.007501482666747949 -0.05123505970210198" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.44845000       0.30567000       7.50648000      -0.88834596      -1.01952908       0.41645288
Cr       7.28126000       2.84940000       1.42818000      -1.21028178      -0.79094404       0.48433863
Cr       3.42744000       1.41184000       7.53996000       2.36200305      -0.18988765       0.04598128
Cr       2.43158000       1.63433000       1.33815000      -0.32536767      -1.44582563      -0.64963980
Cr       0.88605000       1.44323000       8.60674000       1.10479928       0.90976213       2.22548288
Cr       5.77431000       0.06525000       8.82097000       1.58573352      -0.94235956       0.87800528
Cr      -2.03864000       1.34590000       4.51493000      -0.39342676       0.33748223       0.98279305
Cr       2.83464000       0.15224000       4.51207000       0.46725921      -0.23029688      -1.36964614
O       -2.79731000       1.60048000       8.28370000       1.72512657       0.19072383       0.17238541
O        8.43576000       1.21566000       0.64467000      -0.17698257       2.07674464      -0.34208363
O        2.35655000       2.89903000       8.30769000      -0.35826208      -0.77011048      -0.04523249
O        3.64531000       0.12715000       0.46865000      -1.44445839       0.27558072       0.58312288
O       -0.22240000       1.81781000       7.04995000       0.45800008      -0.64790617      -1.07823303
O        5.98459000       1.37466000       1.71998000      -0.26182938      -0.45909635       0.34831820
O        4.84220000       2.78057000       7.20637000      -1.95599293       0.48751427      -0.87019752
O        1.12377000       0.00809000       1.58639000      -0.59766805       1.76979307       1.80196943
O       -2.34919000       2.94461000       5.89691000      -0.45525496      -0.50407195      -1.31461871
O        8.06402000       2.78841000       3.27491000       0.60157268       0.87138000      -1.81313262
O        2.76281000       1.65476000       5.73821000      -1.00509868      -0.67138197       1.56143696
O        3.07739000       1.58866000       3.18386000       0.66096383       0.20516364      -0.70698846
Zn       5.54044000       2.77803000       5.44214000       0.52757011      -0.34767078       0.10609151
Zn       0.29580000       0.18301000       3.42421000      -0.44384706      -0.25981031      -0.85649897
Zn       0.68755000       1.68209000       5.27288000      -0.20609380      -0.06886031       0.79018120
Zn       5.09414000       1.00027000       3.52331000       0.22988173       1.22360661      -1.35028820
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.00342246 magmom=26.8594373 free_energy=-159.01471069 stress="-0.06564344657425175 0.014052744514994735 0.00686070637113119 0.014052744514994735 -0.07278400000105657 0.006234119235251794 0.00686070637113119 0.006234119235251794 -0.05765649780476438" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.53689000       0.19444000       7.46584000       2.21570846      -0.96916630      -0.36346082
Cr       7.34645000       2.84661000       1.42509000      -0.49491938       0.05668949       0.32548189
Cr       3.45470000       1.46274000       7.52156000       0.02253733       0.35666082       0.68046318
Cr       2.34100000       1.52940000       1.38652000       0.05040024       1.59097328      -1.14719592
Cr       0.92698000       1.49853000       8.63703000      -0.50848551       0.22685741       1.97093023
Cr       0.07275000       2.90975000       0.01184000      -1.82811948       0.63907235      -0.23111283
Cr      -2.02894000       1.39529000       4.43873000       0.03434792       1.12234291      -0.39621653
Cr       2.78308000       0.06548000       4.49873000       0.98200007       0.20720958      -0.47654043
O       -2.64421000       1.52066000       8.30124000      -0.57435194       1.19992580       0.28450539
O        8.53508000       1.40744000       0.61238000      -0.38533874      -0.24757424      -0.12772928
O        2.28611000       2.92010000       8.18442000       0.11506871      -0.32880527       1.26757423
O        3.42050000       0.27597000       0.40870000       0.89754841      -1.22484489       0.61586767
O       -0.08101000       1.72350000       6.99900000      -2.33783141      -0.07734467       0.62948609
O        6.11525000       1.31997000       1.92150000      -0.41148989       0.42902909      -0.91342624
O        4.62294000       0.00713000       7.33432000       2.54738913      -0.91831353      -2.51534441
O        1.02666000       0.15346000       1.67647000       0.78011269      -0.80321708       0.70167148
O       -2.42238000       0.08088000       5.77687000       0.00005764      -1.38773873       0.05201101
O        8.22877000       2.86067000       3.17814000       0.17477021       0.26191119      -0.55319715
O        2.64074000       1.55917000       5.77430000      -0.43322426      -0.30294079       0.22318733
O        3.13267000       1.55922000       3.13892000       0.17892905      -0.28582916       0.06467976
Zn       5.54660000       2.80039000       5.33503000      -0.26793598      -0.38165678       2.07280947
Zn       0.42840000       0.07288000       3.46413000      -1.56361928       0.38178204      -0.54660210
Zn       0.57179000       1.68617000       5.28824000       0.84380764      -0.59996914       0.30320046
Zn       5.07144000       1.17100000       3.60986000      -0.03736162       1.05494660      -1.92104249
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.03831497 magmom=26.8583743 free_energy=-159.05237384 stress="-0.07019109223666435 0.0019470670645801498 0.01081829153851051 0.0019470670645801498 -0.07618247202924108 -0.0025958962738597967 0.01081829153851051 -0.0025958962738597967 -0.04575080861147465" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.52786000       0.04557000       7.41506000       0.72938717       0.97696327       0.92986809
Cr       7.36987000       2.84695000       1.45901000      -0.89777347       0.71132756      -1.46531548
Cr       3.51841000       1.52768000       7.51362000      -0.89283219      -0.34261967      -0.05727561
Cr       2.26632000       1.50819000       1.38140000       2.41618281       1.78991750      -1.02511640
Cr       0.92293000       1.55629000       8.76850000      -1.58308034      -1.05048452       1.78187966
Cr       0.09886000       2.84416000       0.05082000      -1.70821948       2.48762847      -1.03461977
Cr       7.84725000       1.48656000       4.35101000       0.26545179      -0.18119755      -0.87156904
Cr       2.79789000       2.95226000       4.45686000       0.72393150      -0.34011630       0.90719973
O       -2.60260000       1.59452000       8.36803000      -0.37601006      -1.03589951      -0.78309365
O        8.55755000       1.56655000       0.51870000      -0.67346442      -1.97562747      -0.06491971
O        2.14644000       2.92633000       8.32311000       2.70126066       0.64172135      -0.22142294
O        3.42324000       0.21612000       0.44002000       0.48254933      -0.96701924       0.64225445
O       -0.24674000       1.58592000       7.17709000       0.12127101      -0.20482929      -1.98465549
O        6.17494000       1.34566000       1.84610000      -1.25527781       0.60485119       0.19052164
O        4.74380000       0.03644000       7.05877000       0.49788411      -0.35464826       1.00971913
O        1.06211000       0.14603000       1.75819000      -0.38036865      -1.36456032      -0.52402394
O       -2.38097000       2.93310000       5.61644000       0.36817608       0.37293462       1.16142888
O        8.33506000       0.04243000       3.03692000       0.22099954      -0.42869354       1.14937320
O        2.49668000       1.40431000       5.83649000       0.18963310       0.73569087      -0.46167868
O        3.14698000       1.48374000       3.11644000      -0.20555141      -0.10146303      -0.03002851
Zn       5.53696000       2.80380000       5.31985000       0.12851879       0.42066740       0.82231027
Zn       0.48161000       2.94958000       3.49643000      -1.99423028       0.63462502      -0.09844870
Zn       0.48860000       1.65653000       5.31770000       0.76299432      -0.86292245       1.92826192
Zn       5.05675000       1.38298000       3.60595000       0.35856790      -0.16624612      -1.90064905
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.41628933 magmom=26.8524363 free_energy=-159.42838316 stress="-0.049326834634834796 -0.004582066249558895 0.007595916400230124 -0.004582066249558895 -0.07397125834405385 -0.008580415468261963 0.007595916400230124 -0.008580415468261963 -0.056187654245666054" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.48146000       2.90437000       7.40755000      -1.27615758       0.34823920       1.17203611
Cr       7.34129000       2.88421000       1.43569000      -0.32589851       1.19629222      -1.59228454
Cr       3.53799000       1.57110000       7.48433000      -0.83539508      -1.22819130      -0.04950155
Cr       2.31587000       1.55990000       1.33375000       0.67238378      -1.89505939      -0.36969112
Cr       4.90708000       1.55539000       0.10829000       0.94802040      -0.88428151      -1.19026187
Cr       0.01952000       2.90862000       0.02027000      -0.23320204       0.90683488      -1.19789327
Cr       7.87847000       1.56444000       4.24581000      -0.17209491      -1.28198087       1.34125516
Cr       2.85388000       2.86905000       4.46436000      -0.18294317       0.19226122       0.49788897
O       -2.71610000       1.53258000       8.35119000       0.66597119      -0.83365534      -0.46190907
O        8.54520000       1.47161000       0.40215000      -0.21548148      -0.13536887       1.36333584
O        2.31858000       0.05911000       8.48341000       0.39466400       0.02546663      -1.31854160
O        3.57317000       2.95258000       0.56100000      -1.22517544       0.36884646       0.18954271
O       -0.33757000       1.42744000       7.17355000       1.96917098       0.23535087      -0.26340045
O        6.04947000       1.48000000       1.71407000      -0.28367402      -0.39627067       1.87089849
O        4.93208000       2.93915000       7.09680000      -1.18443776       0.75878410       0.35576492
O        1.05445000       2.90717000       1.63545000      -0.41527935       1.30090352       1.78366873
O       -2.20664000       2.89274000       5.61889000      -0.88867939       1.24990380       0.34175795
O        8.33843000       0.08475000       3.07419000      -0.23382650      -0.25378831      -1.23962954
O        2.47583000       1.39092000       5.76889000       0.63417009       0.33269688       0.78966476
O        3.06450000       1.39774000       3.13364000       0.58423960       0.23860222      -0.42337939
Zn       5.53810000       2.82527000       5.32877000       1.11723479       0.75383738       0.21110504
Zn       0.44609000       2.90631000       3.53376000      -0.74267353       0.51942801      -0.97098835
Zn       0.44167000       1.58302000       5.41527000       1.11445928      -0.63619582       0.39119497
Zn       5.06307000       1.57078000       3.51489000       0.11460465      -0.88265532      -1.23063290
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.27493453 magmom=26.8760746 free_energy=-159.28437008 stress="-0.053644492875625914 -0.011929872419718685 0.0035458938335795245 -0.011929872419718685 -0.05941655811483927 0.005480628512489152 0.0035458938335795245 0.005480628512489152 -0.07507188015884447" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.49051000       2.83356000       7.44960000       0.60373653       0.15990722       0.44838823
Cr       7.29279000       0.01768000       1.33598000      -0.24591709       0.06775373      -0.07397476
Cr       3.51921000       1.54525000       7.45521000      -0.36248975      -0.55409293       1.70985768
Cr       2.37933000       1.51134000       1.29167000      -2.44758496      -1.67730969       1.35145891
Cr       4.89253000       1.49527000       0.22758000       1.16313037      -0.89608464      -3.28467822
Cr       5.75326000       0.05111000       8.81548000       1.71888834      -1.53034688       2.05457992
Cr       7.91502000       1.57512000       4.23378000      -0.39835468      -0.61862906       1.45039924
Cr       2.89322000       2.80941000       4.49201000      -0.17956307       1.69293488      -0.59669950
O       -2.71593000       1.35395000       8.27290000       0.88899192       0.85590574      -0.24607262
O        8.50555000       1.39980000       0.49383000      -0.38259483       1.78979586       0.45009636
O        2.45398000       0.11087000       8.41082000      -1.31030790      -0.32232486      -1.16050424
O        3.59083000       2.85984000       0.65808000      -1.37428096       1.15928043      -0.30668468
O       -0.14834000       1.31758000       7.24554000      -0.68890047       0.38053680       0.70926417
O        5.91346000       1.56601000       1.79038000       2.30832371      -0.22499120       0.04819866
O        4.81552000       0.02749000       7.21732000      -0.36209653       0.35001539      -3.17327421
O        1.01069000       2.90588000       1.68880000       0.62195508       0.29299239      -0.15724259
O       -2.15456000       0.08152000       5.63691000      -0.91624784      -0.27167334      -0.08476476
O        8.20122000       0.05984000       2.99642000       0.43901165       0.28363164       0.01123403
O        2.62586000       1.43976000       5.77691000      -0.51317896      -0.99791320       0.42284241
O        3.03508000       1.37331000       3.13395000       0.74174011       0.01837584      -0.23955091
Zn       5.58910000       2.88277000       5.33303000       0.58112073       0.62615079       0.57722675
Zn       0.38205000       2.89361000       3.53368000      -0.44178183       0.22563466      -0.54044651
Zn       0.45079000       1.48290000       5.50547000       1.39991222      -0.17049949      -0.95920794
Zn       5.07710000       1.70058000       3.38806000      -0.84351180      -0.63905006       1.58955458
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.21248164 magmom=27.2797971 free_energy=-159.22540325 stress="-0.07447219339052785 0.007576862870423431 0.017482003729410556 0.007576862870423431 -0.07456657234228443 0.0012368564016434812 0.017482003729410556 0.0012368564016434812 -0.03832618654074421" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.47163000       2.77917000       7.50684000       1.38930478       0.70092817       0.19154779
Cr       7.24489000       0.12942000       1.23049000       0.97518231      -0.71643258       1.03769999
Cr       3.47928000       1.49396000       7.49819000      -0.24333903       1.35136814      -0.07900398
Cr       2.31131000       1.36753000       1.33508000      -0.07653318       1.86653575       0.14640977
Cr       4.94358000       1.38464000       0.18545000       0.40169936       0.76184494      -0.09164525
Cr       5.76510000       0.08901000       8.85014000       0.01921642      -0.56900022      -0.73309047
Cr      -1.92948000       1.55471000       4.31610000      -0.47862338       0.63746978      -0.69202199
Cr       2.91411000       2.82987000       4.49341000      -0.22681048       0.69693010      -0.05509052
O       -2.57626000       1.28505000       8.18869000      -0.68646969       0.32777910       0.59851994
O        8.42954000       1.62587000       0.63922000       0.11469735       0.29020812      -1.55714407
O        2.28125000       0.06474000       8.19063000       0.28503659      -0.35052724       1.16523059
O        3.48257000       2.93979000       0.66627000       0.14751650      -1.56450655      -0.03205715
O       -0.07291000       1.28979000       7.47086000      -1.58144557       0.15342238      -4.18944729
O        6.11236000       1.58912000       1.72410000      -1.36810227       0.37762345       0.84678711
O        4.63391000       0.10987000       6.92856000       1.46011731      -1.12885159       1.71920522
O        1.06146000       0.01331000       1.67610000      -0.86238791      -1.45151853       0.94032134
O       -2.23694000       0.16055000       5.62544000       0.24249328      -1.31075999       1.40513146
O        8.05729000       0.06537000       2.98315000       1.02292906       0.16723296       0.62271172
O        2.74084000       1.36622000       5.78141000      -1.65190842       0.14615799      -0.67511165
O        3.09598000       1.38657000       3.13411000       0.21694409      -0.19878048      -0.34907468
Zn       5.67136000       0.01851000       5.34848000      -0.03513918       0.27924208      -0.46970480
Zn       0.29970000       2.89298000       3.51597000      -0.44558451       0.11927678      -0.44118089
Zn       0.52830000       1.36811000       5.53989000       0.99319708      -0.00040626       0.36575575
Zn       5.05625000       1.79866000       3.34160000       0.38800949      -0.58523632       0.32525207
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.4614253 magmom=27.0608645 free_energy=-159.47302195 stress="-0.07807364009439927 0.01020813090621276 0.022834267218137652 0.01020813090621276 -0.07803539683881525 -0.006473530848815642 0.022834267218137652 -0.006473530848815642 -0.036671448189440466" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.38174000       2.76627000       7.56343000      -1.40646486       0.67882135       0.34910910
Cr       7.25579000       0.21067000       1.20494000       0.97741070      -0.10675101       1.91160498
Cr       3.42425000       1.50038000       7.51340000       0.58943129       0.19327602      -1.72354997
Cr       2.22450000       1.29428000       1.41783000       0.72819701       0.70646315      -1.51393410
Cr       4.98441000       1.30259000       0.07635000      -2.84891755       1.49196848      -0.47892158
Cr       9.85367000       0.09563000       0.00134000       0.35451362       0.28244302      -1.97328830
Cr      -1.94715000       1.55263000       4.40371000      -0.40036067      -0.14036248       0.64610986
Cr       2.91900000       2.89024000       4.46907000      -0.16401105      -0.87954971      -0.94363744
O       -2.58924000       1.29020000       8.26205000       0.59725450       0.11697925       0.44683835
O        8.44410000       1.88050000       0.45831000      -1.54176810      -2.82561329       0.45862131
O        2.08415000       2.91229000       8.19164000       2.12799944       0.21132645      -0.10262370
O        3.46749000       2.80153000       0.63325000       0.18217652      -0.52750807       0.03304248
O       -0.18665000       1.29812000       7.18539000       0.58715996      -0.29181100       0.93623091
O        6.10110000       1.67983000       1.62929000      -1.22635717       0.10551517       1.40992508
O        4.67991000       0.02558000       7.03938000       0.31578167       0.47319201       0.04641244
O        0.95332000       2.80425000       1.67569000       0.22135337      -0.22490924       1.53932377
O       -2.20547000       0.00946000       5.77789000       0.08249871       0.21639145      -0.12013353
O        8.04241000       0.10596000       3.12072000       0.29471555      -0.25394578      -1.54606941
O        2.62441000       1.34507000       5.68318000      -0.01434995       1.07815930       1.84957442
O        3.13073000       1.38400000       3.11057000       0.16533514       0.19342565       0.09859737
Zn       5.75637000       0.14600000       5.32344000      -0.91399219       0.04445642       0.39287105
Zn       0.19404000       2.89661000       3.49926000       0.10631887      -0.06387625       0.08021752
Zn       0.65833000       1.24221000       5.55865000       0.30117872       0.21549458      -1.80861546
Zn       5.04531000       1.87453000       3.35221000       0.88489646      -0.69358546       0.01229484
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.3025181 magmom=27.0455436 free_energy=-158.31708652 stress="-0.07361553098378604 0.0018655171728242962 -0.0100110221568401 0.0018655171728242962 -0.055014397698543674 -0.006993883398701009 -0.0100110221568401 -0.006993883398701009 -0.07822248807214652" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.34843000       2.78970000       7.62324000      -1.70572948      -0.65541186       0.23351151
Cr       7.31889000       0.27525000       1.30164000      -2.09348952      -1.10195661      -0.18128889
Cr       3.40797000       1.52370000       7.43052000       1.82800688      -0.30615316       1.56592230
Cr       2.18653000       1.27188000       1.44985000       0.72613718      -0.67693283      -0.61276014
Cr       0.83850000       1.30130000       8.79257000       0.24484395       0.07316251       1.09614249
Cr       5.82799000       0.08609000       8.78122000      -0.78248383      -1.45499561       1.63055589
Cr      -1.99130000       1.54118000       4.51212000       0.43056044      -1.13146715      -0.74478038
Cr       2.90299000       2.92367000       4.40001000      -0.16229392      -0.02383062       0.80736205
O       -2.59160000       1.31700000       8.45605000       0.93801939       0.06608965      -1.14499285
O        8.35505000       1.68603000       0.32527000       0.32756902      -0.20532910       2.17729196
O        2.14605000       2.84286000       8.24979000       0.71578851       1.42087051      -0.44847501
O        3.54952000       2.57842000       0.56354000      -0.96483044       1.46201676       0.60648485
O       -0.24474000       1.27111000       7.08763000       1.36131681       0.27713284       0.42264594
O        5.83297000       1.77273000       1.67619000       1.82842165      -0.67438516      -0.29162532
O        4.79709000       0.03034000       7.23586000      -0.93331873       0.80135057      -3.81216428
O        0.82788000       2.58566000       1.77143000       0.75289075       1.34298313      -0.17252185
O       -2.09195000       2.83040000       5.89158000      -1.60952441       1.76648084      -0.82841670
O        8.04038000       0.11242000       3.11076000      -0.04070136      -0.16333767       0.23660443
O        2.60758000       1.49861000       5.77682000       0.37744404      -0.39987406      -1.58777479
O        3.10423000       1.40071000       3.12276000       0.43647765       0.44142454      -0.02468584
Zn       5.79751000       0.28493000       5.29542000      -1.03055092      -0.43259517       1.14296200
Zn       0.09338000       2.89581000       3.50925000       0.56508208      -0.17389302       0.34435123
Zn       0.79560000       1.11914000       5.47655000      -1.55848063       0.37942181      -0.76432831
Zn       5.08007000       1.91964000       3.38539000       0.34884486      -0.63077114       0.34997972
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.73092243 magmom=26.8680114 free_energy=-158.74480025 stress="-0.0665087474355936 -0.0031276127893427315 -0.00799121659483898 -0.0031276127893427315 -0.06555548796334053 -0.0006206940652419736 -0.00799121659483898 -0.0006206940652419736 -0.06202134724721106" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.41622000       2.78798000       7.66282000       0.23001394      -0.08939160      -1.49370328
Cr       7.24973000       0.26051000       1.41745000      -2.20248335      -2.41517096      -1.38963361
Cr       3.49738000       1.53978000       7.41601000       0.23156143       0.47050820       1.12700325
Cr       2.18927000       1.23022000       1.46139000       0.65452185       0.09724603      -0.60078134
Cr       0.77934000       1.33318000       8.74106000       3.20723922       0.12957800       3.07859495
Cr       5.80078000       2.95870000       8.75769000      -0.78584406      -0.76396232       0.47622391
Cr      -2.01158000       1.47916000       4.58150000       0.60393593       1.09098056      -1.37251650
Cr       2.88354000       2.95986000       4.35707000       0.71779049       0.84731050       0.39134153
O       -2.53441000       1.30860000       8.45786000      -0.46352806      -0.44388788      -1.16679372
O        8.37345000       1.43162000       0.52860000       1.16853174       2.43746553      -0.98336966
O        2.30632000       0.03509000       8.23676000       0.20137735       0.52227160      -0.31013567
O        3.50129000       2.61734000       0.57018000      -0.74788210       0.98847642       0.92959254
O       -0.12724000       1.26676000       7.16750000      -1.27815416      -0.05141738      -2.71723917
O        5.90191000       1.68072000       1.62543000       0.17015480      -0.09470169       1.01737363
O        4.82952000       0.19028000       6.94394000      -0.33555101      -0.80635726       1.21102661
O        0.88642000       2.64769000       1.73944000       0.09671205       0.83029304       0.47981423
O       -2.17063000       0.01663000       5.83378000      -0.34605065      -0.36793340       0.99500246
O        7.96714000       0.07674000       3.16419000       0.46130345      -0.46819824       0.86912930
O        2.77453000       1.57621000       5.64160000      -0.82517949      -1.41955493       0.93983956
O        3.05836000       1.47331000       3.15029000       0.69473300       0.00396479      -1.24403646
Zn       5.77633000       0.40646000       5.30640000      -1.15003031      -0.56100491       0.07985042
Zn       0.02701000       2.87893000       3.54850000       0.56293178      -0.69599558      -1.17291496
Zn       0.85660000       1.02240000       5.33391000      -1.05928597       1.43597897       1.56655476
Zn       5.13626000       1.93300000       3.44617000       0.19318214      -0.67649750      -0.71022278
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.05112718 magmom=26.8211927 free_energy=-158.06055633 stress="-0.07601455610380106 -0.019935502450442448 0.007052413368981798 -0.019935502450442448 -0.09449510977410464 -0.001784926351360725 0.007052413368981798 -0.001784926351360725 -0.03748741693035695" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.48237000       2.77922000       7.60076000       1.73018441       0.00325347      -0.70425597
Cr       7.08532000       0.10823000       1.47979000       3.41870613      -0.30580223      -1.39930258
Cr       3.61762000       1.58776000       7.45550000      -1.20617060       1.57943171      -0.37305314
Cr       2.21950000       1.21882000       1.44789000      -0.23042629       2.58680174      -2.34830304
Cr       0.87271000       1.38023000       8.82433000      -0.61412814       0.54369704      -0.62825037
Cr       5.74296000       2.83152000       8.78817000       1.58561454       1.66249950       0.19961568
Cr      -1.99650000       1.46872000       4.58098000       0.14510511       1.11980688       0.66762278
Cr       2.91386000       0.06297000       4.32615000       0.86881045      -1.33863513      -0.56700641
O       -2.69128000       1.23157000       8.26935000      -0.26708057       0.98099524       0.63619717
O        8.65768000       1.48904000       0.55947000      -1.68710717      -0.94985054      -0.29162919
O        2.47299000       0.29636000       8.20463000      -0.48172203      -1.73496583       1.01609908
O        3.36924000       2.82203000       0.67025000       0.80880047      -1.37032527      -0.95999492
O       -0.12917000       1.26822000       7.02719000      -0.55088305       0.10609120       0.94519469
O        6.00519000       1.57751000       1.66137000      -2.36318754       0.55225155       1.07317496
O        4.77215000       0.19896000       6.95749000       1.18600522      -1.31382453       0.92710483
O        0.95235000       2.84959000       1.67898000      -1.47581715      -1.77736553       1.20500304
O       -2.26913000       0.09590000       5.89055000      -0.41828539      -1.47826097      -0.39451594
O        7.87889000       2.93694000       3.30864000       0.23257604       0.21406617      -1.72365796
O        2.86352000       1.46217000       5.59344000      -0.83448616       1.18348229       1.60678662
O        3.07549000       1.53954000       3.03490000       1.23460596      -0.10750514       1.03344239
Zn       5.69863000       0.50923000       5.30757000      -0.57805065      -0.84418914       0.51089592
Zn      -0.00696000       2.82082000       3.54615000       0.70280300      -0.66354638      -1.85058273
Zn       0.85664000       0.99650000       5.24831000      -0.68551955       1.71100243       2.16474386
Zn       5.20041000       1.91561000       3.49635000      -0.52034704      -0.35910853      -0.74532878
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.43952708 magmom=26.8152526 free_energy=-158.45036132 stress="-0.055495564387653816 -0.024735341369674792 -0.005986742082911313 -0.024735341369674792 -0.061208357959332424 -0.0017688768661378285 -0.005986742082911313 -0.0017688768661378285 -0.061136856348016445" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.45795000       2.78230000       7.48580000       0.05611409       0.17299695       1.28415496
Cr       7.08707000       2.90110000       1.47213000       0.94865408       1.36074465      -1.51085724
Cr       3.66401000       1.67312000       7.47260000      -2.04779517      -2.28506794       1.73377461
Cr       2.22342000       1.33795000       1.33456000       0.08536105       0.24099097       0.16504193
Cr       4.99471000       1.44960000       0.01814000      -1.88118543       0.37217725      -1.25145187
Cr       5.77825000       2.80638000       8.85156000       0.85458828       0.99695703       0.98902158
Cr      -1.97849000       1.51423000       4.58972000      -0.29295820      -2.26927353      -0.79720880
Cr       3.00353000       0.07522000       4.28488000      -0.17398239      -0.58217995       1.62428322
O       -2.85199000       1.30532000       8.19817000       1.55563102       0.29849500       0.92775726
O        8.64338000       1.39447000       0.50838000      -1.17858431       0.13959812       0.76519974
O        2.49242000       0.31076000       8.37107000      -0.23815395      -1.53217220      -0.50768899
O        3.40534000       2.80868000       0.58117000      -0.52367010      -0.44865922      -0.48321975
O       -0.22019000       1.29481000       7.13813000       0.65896980       0.05847079      -0.67789236
O        5.76331000       1.52844000       1.76853000       1.40883478      -0.60765444       0.04013957
O        4.87054000       0.05806000       7.22801000       0.68822372       1.90562835      -3.11405178
O        0.86736000       2.79825000       1.75084000       1.17869866      -0.09309580      -0.11946466
O       -2.35152000       2.85986000       5.83860000      -0.21080152       1.55948732       0.05991836
O        7.79491000       2.89333000       3.22142000       1.23121149       0.64474515       0.52067564
O        2.83789000       1.49537000       5.75570000      -0.97654999       0.35721051      -1.29912467
O        3.21439000       1.54297000       3.04408000      -0.45794678      -0.05185418      -0.90301642
Zn       5.59112000       0.56892000       5.32210000      -0.10167311      -1.38414608       1.80553646
Zn      -0.00219000       2.72356000       3.46243000       0.38345583       0.00644005      -0.18083289
Zn       0.81631000       1.06056000       5.26472000      -0.29949263       0.97569754       1.21103753
Zn       5.23766000       1.88352000       3.52542000      -0.66694923       0.16446367      -0.28173144
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.54885349 magmom=26.9159794 free_energy=-158.56068779 stress="-0.05629790066151489 -0.004631244959931449 -0.003213579578654154 -0.004631244959931449 -0.059421668818549274 -0.0007974642641845745 -0.003213579578654154 -0.0007974642641845745 -0.07525450537394336" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.42133000       2.80021000       7.42388000      -0.91475575       0.45077410       0.73172884
Cr       7.16352000       2.80875000       1.40160000      -0.32285625       0.74320513       0.17300447
Cr       3.61756000       1.65019000       7.54158000      -0.39668189      -1.20654703      -0.28470504
Cr       2.23205000       1.47969000       1.23230000       2.39454069      -2.85679643       1.50717653
Cr       4.95252000       1.52438000       0.00176000      -0.13338530      -1.29192988      -0.36648842
Cr       0.05575000       2.86976000       0.09267000      -2.02193974       0.51843189      -1.69509081
Cr      -1.99615000       1.45404000       4.54779000      -0.45476936      -0.53078717      -0.98187424
Cr       3.08894000       0.05618000       4.32216000      -1.30709393       0.38384983       0.61027718
O       -2.72179000       1.44178000       8.32890000       0.82963067      -0.48158090      -0.64774568
O        8.36250000       1.29409000       0.59645000       0.69041701       0.92155057       0.50747855
O        2.33436000       0.04410000       8.48551000      -0.17359121      -0.09755773      -1.95203319
O        3.44560000       2.71583000       0.37809000      -0.40652377       1.73914651       1.25769062
O       -0.17693000       1.33326000       7.21944000       0.73229956      -0.15511972      -2.46108589
O        5.76763000       1.36285000       1.73536000       1.63237606       0.19492784       1.04972955
O        5.02338000       0.14295000       7.12290000      -1.90896158      -0.05575376       1.62413355
O        0.97700000       2.71407000       1.74497000      -0.11738037       1.97033093       0.93427977
O       -2.36798000       2.88931000       5.74294000       0.21780190       0.71391990       1.02884120
O        7.88509000       2.94260000       3.19431000       0.84828848      -0.48962311      -0.26202871
O        2.71201000       1.61923000       5.72794000       0.06339178      -0.59666341       0.04997084
O        3.22359000       1.52153000       3.01530000      -0.31571357       0.22990223      -0.60317631
Zn       5.47385000       0.56132000       5.41274000       1.03397642      -0.69297725      -0.28930906
Zn       0.02371000       2.61868000       3.37779000       0.33449688       0.38751737       1.05471956
Zn       0.75555000       1.17915000       5.33501000      -0.09279529       0.38433627       0.24542247
Zn       5.24210000       1.86103000       3.54828000      -0.21077146      -0.18255618      -1.23091578
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.77641082 magmom=27.3695636 free_energy=-158.78774921 stress="-0.07986851300208413 0.0018806910117658859 0.011882093754741176 0.0018806910117658859 -0.06980266667738409 0.012335491813712528 0.011882093754741176 0.012335491813712528 -0.06476736394904209" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.41544000       2.84648000       7.39888000       0.70186070       0.57877748       1.54282591
Cr       7.21396000       2.77716000       1.34951000      -0.31254723       0.80087174       0.50880687
Cr       3.54333000       1.55696000       7.58203000      -1.10987077       0.09227172      -0.64121898
Cr       2.35938000       1.48340000       1.24910000      -0.30830913      -0.42500585       1.20463000
Cr       0.82919000       1.51469000       8.82600000       0.21250972      -2.72262828       0.36888838
Cr       0.04191000       0.00197000       0.10374000      -0.22438979       0.04714304      -0.12451436
Cr       7.81096000       1.37362000       4.44509000      -0.11733664       1.89391509       0.20010149
Cr       3.08602000       0.05808000       4.38600000      -1.38663083       0.89412622      -0.92142694
O       -2.55815000       1.46826000       8.37442000      -0.25662783      -0.20596713      -1.79939818
O        8.31113000       1.36804000       0.69634000       1.30455454      -0.49670645      -0.91498932
O        2.13795000       2.72952000       8.30849000       1.25089534       2.47344820       0.27555786
O        3.49594000       2.88453000       0.37798000       0.48212058       0.73907486       0.76929359
O       -0.03508000       1.36290000       7.03001000      -1.72913875       0.29530309       1.79823114
O        6.02369000       1.27074000       1.72172000      -2.03270429       1.09118927       0.85132712
O        4.82306000       0.19478000       7.32640000       0.30016026      -1.12769252      -1.76657699
O        1.10856000       2.94327000       1.72754000       0.05444232      -0.10469538       0.82335587
O       -2.28606000       0.06912000       5.78895000      -1.29377520      -1.60341000      -0.81201026
O        8.06670000       2.88776000       3.15407000      -0.66093573      -0.48950923      -1.08972506
O        2.69309000       1.63273000       5.68650000       0.32769535      -1.12285738       0.93138067
O        3.13607000       1.53864000       2.98606000       1.33771600       0.06674951       1.09747626
Zn       5.40579000       0.51392000       5.48099000       1.07995325      -0.79335231       0.57438992
Zn       0.07188000       2.53731000       3.36408000       1.50573083       0.51468192       0.22348227
Zn       0.69362000       1.30796000       5.38934000       1.15287742       0.03977371      -2.02679886
Zn       5.23817000       1.83641000       3.52989000      -0.27825012      -0.43550134      -1.07308841
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.10941626 magmom=26.9103239 free_energy=-159.12406691 stress="-0.062174895917692326 -0.0018742034249012056 0.01795662450475323 -0.0018742034249012056 -0.07479435744741084 0.005205715244949354 0.01795662450475323 0.005205715244949354 -0.043293122093721166" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.38711000       2.92516000       7.42738000      -1.73410917       0.09570615       0.04810120
Cr       7.23132000       2.80104000       1.34615000      -0.11317244       0.72553436      -1.13354514
Cr       3.41984000       1.48151000       7.56630000       0.17117037      -0.73886911       0.58992621
Cr       2.48627000       1.46406000       1.34867000      -1.29199555       2.20322660       0.03863341
Cr       0.79923000       1.38668000       8.80923000       2.96032976       1.68636318       0.33498274
Cr       0.02779000       0.09710000       0.09364000       1.04854898      -0.94690591      -0.19794738
Cr       7.74826000       1.38523000       4.35976000       0.19776762      -0.43164089       0.33797784
Cr       2.98934000       0.09317000       4.41550000      -0.51614746      -0.88472943       0.50208230
O       -2.56202000       1.45528000       8.19005000       0.06163905       0.43323091       0.90861117
O        8.51198000       1.39455000       0.61293000      -1.71256893       0.55317074       0.52117299
O        2.13778000       2.82132000       8.20764000       0.60959524       0.61177267       0.78368044
O        3.63035000       0.13019000       0.52358000      -1.56825843      -2.74194723       0.52361724
O       -0.16943000       1.44345000       7.14610000       0.66877856       0.10811093      -1.75048732
O        5.98076000       1.35977000       1.75388000      -0.40617739      -0.18386724      -0.53023907
O        4.64973000       2.95823000       7.40400000       1.08054604       0.00815519      -2.53093941
O        1.15850000       0.18964000       1.74455000      -0.54381872      -1.61348171       0.55721049
O       -2.34131000       2.90400000       5.69079000      -0.11816895      -0.13814961       0.43020041
O        8.06986000       2.77150000       3.00312000       0.73846774       0.76646474       1.09876342
O        2.81477000       1.48141000       5.75292000      -1.07756200       0.81940206       0.00957977
O        3.22272000       1.57130000       3.15740000       0.31804013      -0.02430419      -1.23496387
Zn       5.39622000       0.43444000       5.53051000       0.88254629      -0.76465510       0.27983313
Zn       0.18330000       2.49474000       3.38536000       0.23518509       1.11591699      -0.53309103
Zn       0.67741000       1.42109000       5.34571000       0.46168616      -0.42655594       0.55299487
Zn       5.22958000       1.79628000       3.47973000      -0.35232197      -0.23194815       0.39384560
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.73338065 magmom=27.2060886 free_energy=-158.74871369 stress="-0.05607397202259813 -0.012252969819393337 0.021791914503512397 -0.012252969819393337 -0.06544743586237206 0.010198665514068648 0.021791914503512397 0.010198665514068648 -0.06293010869778884" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.44798000       0.04204000       7.44851000      -0.98175323      -0.56402743      -0.33181020
Cr       7.23476000       2.86643000       1.32044000       0.02741065       0.65851738      -0.10289253
Cr       3.32877000       1.39495000       7.55893000       3.47396279       0.84013934      -0.24133569
Cr       2.52493000       1.54384000       1.45374000      -2.27101563      -0.70607720      -0.79283372
Cr       0.88892000       1.32989000       8.81842000      -2.10578029       1.83714998      -0.31456351
Cr       0.05935000       0.14057000       0.07184000      -0.23362195      -1.38893509      -1.12126527
Cr       7.70401000       1.38198000       4.30519000       0.49688463      -1.54044731       0.53505411
Cr       2.87081000       0.08495000       4.46878000       0.51163707      -1.02567172      -0.33243222
O       -2.63084000       1.50753000       8.20700000       0.44279744       0.41847715       0.71025890
O        8.51751000       1.48063000       0.55551000      -1.42657367      -0.11839777       0.31958178
O        2.22366000       0.05503000       8.29295000       0.35114895      -2.49945830      -0.00635302
O        3.59355000       2.90890000       0.67880000       0.28137968       0.81056624      -1.02645058
O       -0.20060000       1.52925000       7.13985000       0.96618562      -0.39888028      -1.11121035
O        5.86507000       1.43598000       1.60423000       1.49610084      -0.18537070       1.84101669
O        4.70205000       2.75457000       7.14251000      -0.49130970       1.10069595       1.70826142
O        1.13022000       0.10038000       1.74141000       0.56619807      -0.37128189       0.30790433
O       -2.38820000       2.77125000       5.61631000       0.12850927       1.50531661       1.44770382
O        8.08062000       2.80060000       3.04135000       0.55633999       0.61780510      -0.41815467
O        2.77069000       1.45904000       5.77100000      -1.56797317       1.10728121      -0.06643342
O        3.29388000       1.57993000       3.20014000      -0.49124921      -0.15832221      -0.38749781
Zn       5.42997000       0.32223000       5.56456000       1.28487413      -0.08401838      -1.62294848
Zn       0.30357000       2.51401000       3.39232000      -0.97177147       1.25489817      -0.85650127
Zn       0.68867000       1.49837000       5.30610000      -0.14781593      -0.82193624       1.70581182
Zn       5.22041000       1.74730000       3.46328000       0.10543514      -0.28802261       0.15708986
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.66911912 magmom=26.9037327 free_energy=-158.67944078 stress="-0.07235434785093577 0.000664472322326375 0.014523267190343464 0.000664472322326375 -0.067178147529239 0.008642732923593539 0.014523267190343464 0.008642732923593539 -0.06758424116557925" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.57527000       0.09445000       7.43765000       2.46028722      -0.47105581       0.79163474
Cr       7.24030000       0.01616000       1.30603000       0.75242659      -0.33638710       0.86500257
Cr       3.41995000       1.33323000       7.52745000       0.33422999       0.68960129       0.10931527
Cr       2.43394000       1.60047000       1.53062000       0.15608339      -2.54516149      -2.81267997
Cr       0.90421000       1.38181000       8.81862000      -1.17979896       0.08475535      -0.44062217
Cr      -3.98405000       0.10281000       8.84009000      -1.52162274      -0.45078484       0.83093066
Cr       7.69242000       1.32373000       4.29435000       0.88302748       2.04846272       1.32363359
Cr       2.78627000       0.02517000       4.51757000       1.17303538       1.40076290      -0.99620180
O       -2.70410000       1.60942000       8.42716000       1.30780102      -0.45093252      -1.31133027
O        8.35883000       1.53945000       0.51777000       0.95935190      -1.34452067       0.12962529
O        2.30425000       2.83814000       8.40889000      -0.61890976       0.61195143      -1.61921071
O        3.63049000       2.81508000       0.59067000      -0.20248934       1.36867460      -0.41277122
O       -0.08153000       1.53501000       7.02915000      -1.70785374      -0.11008104       1.46326957
O        5.99842000       1.47114000       1.62549000      -0.70659831       0.10019221       1.79230945
O        4.70297000       2.78577000       7.22917000       0.43164368       0.97382519      -1.12030287
O        1.15518000       2.90633000       1.67004000      -0.96550937       2.22642024       0.86863447
O       -2.35047000       2.89107000       5.70676000      -0.51734212      -0.26384698      -0.21610615
O        8.11986000       2.92635000       3.07446000       0.43292889      -1.39197213      -1.17289813
O        2.49256000       1.59427000       5.76304000       1.85353107      -1.53512798       1.92067789
O        3.19797000       1.53382000       3.20993000       0.77631079      -0.20567700       0.73374472
Zn       5.52695000       0.18225000       5.49882000      -0.01968442      -0.38108694      -0.52089718
Zn       0.38818000       2.61174000       3.37042000      -1.69157606       0.90777107       0.15302414
Zn       0.68540000       1.53320000       5.33460000      -1.82726544      -0.66127939      -0.23722070
Zn       5.22485000       1.67733000       3.48143000      -0.56200714      -0.26450310      -0.12156117
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.38535755 magmom=26.857857 free_energy=-158.40232677 stress="-0.07569994955951863 -0.007079807227705117 0.0017960653792109063 -0.007079807227705117 -0.08291596482893829 0.014206970901019904 0.0017960653792109063 0.014206970901019904 -0.0739421271300578" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.58350000       0.12445000       7.46567000       1.87901725      -1.09756405       1.91914555
Cr       7.27860000       0.11045000       1.34492000      -0.62290793      -2.21910064      -0.24510816
Cr       3.56189000       1.34197000       7.48396000      -1.98632646       1.88983651       1.80089235
Cr       2.30712000       1.53796000       1.48939000       1.45232335       0.71168711      -0.85135929
Cr       0.83686000       1.46970000       8.78780000       1.03021577      -0.62254275       0.54913144
Cr       5.82317000       0.02318000       8.78828000       0.25366505       0.27916043       2.48386904
Cr       7.75425000       1.34915000       4.34387000       1.16602562       2.01455485      -0.85771014
Cr       2.76596000       0.00389000       4.54210000       0.67771558      -0.13450828       1.43041294
O       -2.63080000       1.60494000       8.46095000       0.34007524      -0.37949409      -1.56315237
O        8.40337000       1.41255000       0.48093000       0.71454716       0.62024064       0.31309117
O        2.25080000       2.69225000       8.31580000       0.61452265       2.26634272       0.17915830
O        3.70646000       2.95859000       0.35338000      -1.46030769      -0.12854598       1.71246942
O       -0.26308000       1.48026000       7.19394000       0.17581251       1.01536968      -2.26044703
O        6.09290000       1.53005000       1.89042000      -0.74685262       0.14414171      -1.76930083
O        4.76447000       2.94293000       7.26391000       0.74785811      -1.98175251      -3.53389940
O        1.07025000       0.12989000       1.62561000      -0.63008572      -0.62564825       1.02032122
O       -2.33178000       0.07549000       5.74320000      -0.18095186      -1.48342767      -0.11539535
O        8.16375000       2.89355000       3.00574000       0.73915390      -0.18731802       1.14420007
O        2.53015000       1.51597000       5.96136000      -0.41501439      -0.46519670      -2.05037264
O        3.12966000       1.45100000       3.32280000       0.43199129       0.50179829      -1.68222312
Zn       5.63777000       0.00526000       5.36040000      -0.99525517       0.11233597       0.72805037
Zn       0.40026000       2.78344000       3.36756000      -1.59574151       0.47034964       0.63772808
Zn       0.59039000       1.53128000       5.36759000      -0.27841004      -0.36730446       0.60148120
Zn       5.21224000       1.57876000       3.52125000      -1.31107008      -0.33341415       0.40901717
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.4780835 magmom=26.8606735 free_energy=-159.48878653 stress="-0.050291586966090374 -0.003298031291557341 0.013301009048153003 -0.003298031291557341 -0.07505612791925219 -0.0007691337484282433 0.013301009048153003 -0.0007691337484282433 -0.04817632948698186" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.49598000       0.09032000       7.55993000      -0.94333801      -0.32915741      -1.35675565
Cr       7.28924000       0.09056000       1.39160000      -0.27955673      -0.63379883      -0.43353058
Cr       3.60536000       1.43892000       7.50497000      -0.76347132      -0.46986632      -0.69283250
Cr       2.26435000       1.50740000       1.40186000       1.06316546       1.22413542      -0.44723606
Cr       0.81740000       1.53470000       8.77986000       1.37048190       0.11023604       0.42832135
Cr       5.77466000       2.92049000       8.83554000       1.40117879      -0.20523292      -1.44678815
Cr      -1.98518000       1.46005000       4.37285000      -0.09809893      -0.64177756       0.55274356
Cr       2.79909000       2.93848000       4.60576000       0.63055259      -1.49602167      -1.71894197
O       -2.60483000       1.52863000       8.29094000      -0.93904093       0.56604043       0.93860254
O        8.60519000       1.37248000       0.47615000      -1.68778866       0.89893902       0.31778799
O        2.27550000       2.89566000       8.25593000       1.17062459       0.21759853       0.47073669
O        3.55396000       0.11738000       0.43183000      -0.69960029      -0.18255863       1.52672425
O       -0.37029000       1.58395000       7.11057000       1.93547845      -0.26894933      -0.31726247
O        6.06136000       1.58710000       1.78044000      -0.73457022      -0.54162674      -0.29572728
O        4.92313000       2.85275000       6.94372000      -1.46665708       0.25468332       2.36969610
O        0.90429000       0.22537000       1.65150000       0.59161696      -1.37412648       0.48614445
O       -2.26813000       0.00591000       5.70177000       0.31000484      -0.09728584       0.42656926
O        8.22981000       2.86689000       3.10243000      -0.30766057       1.04861500      -0.89855105
O        2.62735000       1.35666000       5.84256000      -0.72363177       1.64888552       1.05954265
O        3.07859000       1.44187000       3.22781000       0.24461189       0.14944434      -0.43965507
Zn       5.69367000       2.81184000       5.25146000       0.32717902       0.77872020       0.68316507
Zn       0.34257000       0.00438000       3.42015000      -0.52625506       0.01236833       0.94842192
Zn       0.47171000       1.50858000       5.40371000       1.04564609      -0.06033471      -0.23439535
Zn       5.15037000       1.46886000       3.57372000      -0.92087102      -0.60892975      -1.92677969
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.74637125 magmom=26.8494362 free_energy=-159.75480168 stress="-0.05212811589292666 6.62856695206122e-05 -0.0025670378575031075 6.62856695206122e-05 -0.06690496335945537 -0.006858955047361031 -0.0025670378575031075 -0.006858955047361031 -0.05195659763056256" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.47057000       0.04178000       7.56332000      -0.00146432       0.98146222      -0.23495789
Cr       7.26893000       0.04197000       1.41341000      -0.49127649       0.25060136      -1.90479889
Cr       3.59355000       1.49426000       7.49162000      -1.26900231      -0.95394754       0.17915905
Cr       2.26756000       1.54616000       1.34007000      -1.16387927       0.41162988       0.77288438
Cr       0.87341000       1.59092000       8.79756000       0.45829769       0.03006210       0.09898398
Cr       5.79386000       2.88009000       8.82134000      -0.07733886       1.29904365      -0.23547389
Cr      -1.89138000       1.51693000       4.41099000      -0.76699822      -0.95588225      -0.34150566
Cr       2.85476000       2.86589000       4.57106000       0.02107466       1.11096375      -1.87299701
O       -2.73398000       1.53071000       8.30187000       0.72908062      -0.57523355      -0.13223585
O        8.58462000       1.46538000       0.47575000      -0.76922224      -0.32121961       0.60305161
O        2.41615000       0.12859000       8.31901000       0.22442596      -1.20298417      -0.19598959
O        3.38693000       0.14846000       0.66511000       0.61484497      -0.91101379      -1.23960295
O       -0.17391000       1.64741000       7.15117000      -0.60430814      -0.91998224       0.33460504
O        5.96136000       1.54103000       1.55663000       0.47802380      -0.27999426       2.82140508
O        4.85126000       2.82372000       7.07170000       0.76737585       1.54431539      -0.95261988
O        0.90460000       0.05497000       1.66008000       0.87320698       0.06528050       0.93668344
O       -2.11767000       2.91011000       5.71791000      -0.86359451       1.00995727       0.57820171
O        8.15488000       0.03997000       3.10186000      -0.04711056      -0.08648756      -0.14118463
O        2.61723000       1.43868000       5.79221000      -0.38471575      -0.57108673       1.06106276
O        3.04048000       1.45953000       3.10727000       0.65349744      -0.32406259       0.95129483
Zn       5.73727000       2.73314000       5.20677000       0.10731452       0.78532856       1.82116897
Zn       0.28211000       0.13975000       3.51327000       0.11743304      -0.45883405      -0.92955465
Zn       0.43099000       1.48737000       5.39468000       1.89302794       0.30702032       0.07151477
Zn       5.06241000       1.35877000       3.54285000      -0.49869278      -0.23493665      -2.04909474
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.64632366 magmom=26.8525279 free_energy=-159.65607039 stress="-0.06037546327551555 0.008735236407963445 -0.010447461367674953 0.008735236407963445 -0.06488371169596335 -0.012117307909727303 -0.010447461367674953 -0.012117307909727303 -0.054348852829047604" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.45094000       0.04407000       7.54423000       1.09916347      -0.00504437       1.45331220
Cr       7.22390000       0.01112000       1.35093000       0.46268006       0.28929688       0.37297489
Cr       3.53644000       1.50081000       7.47289000       0.61328276       0.61631232       1.00224313
Cr       2.22760000       1.57767000       1.34269000       1.73776539      -2.45591169       0.19343732
Cr       0.97048000       1.64006000       8.85065000      -0.55092527      -0.59189657       1.33014144
Cr       5.81411000       2.90971000       8.80150000      -0.78764720       0.75833058       1.33646940
Cr      -1.86328000       1.52133000       4.43592000      -1.16201129       1.11196544      -0.33701036
Cr       2.89648000       2.84395000       4.43646000      -0.57038285       1.48168527       1.62628415
O       -2.73138000       1.47544000       8.32702000       0.69546729       0.07527939      -0.43900194
O        8.44448000       1.52089000       0.53652000       0.39859640      -0.32526350       0.09218723
O        2.45516000       0.08790000       8.36895000      -0.80175996      -0.34270600      -0.87894379
O        3.40666000       0.04361000       0.62327000       0.04833371       0.10479208      -0.32498517
O       -0.10621000       1.52933000       7.33822000      -1.30607800      -0.00847293      -3.22591301
O        5.91822000       1.45822000       1.72569000       0.70147697       0.40535329       0.64260513
O        4.83057000       0.06280000       7.14371000       0.21017781      -0.63435635      -1.63254502
O        1.03470000       2.90937000       1.75298000      -1.81894807       1.91705597       0.47051374
O       -2.07971000       0.05510000       5.75506000      -0.96225085      -0.32834174      -0.25496588
O        8.02175000       0.13765000       3.10794000       0.79045678      -1.18716607      -0.06456050
O        2.58750000       1.48752000       5.84261000      -0.54279028      -0.72387608      -1.24256682
O        3.04992000       1.43033000       3.15772000      -0.20412413      -0.55276397      -1.17490920
Zn       5.77757000       2.70499000       5.24359000      -0.59116647       0.57347842       0.77856193
Zn       0.24039000       0.22964000       3.56308000      -0.17014675      -1.15256688      -1.94771174
Zn       0.49121000       1.48858000       5.37716000       1.62296283       0.75001014       2.18536778
Zn       4.96695000       1.24690000       3.42642000       1.08786767       0.22480640       0.03901511
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.08776815 magmom=27.1827858 free_energy=-159.09772657 stress="-0.07236467568856939 -0.006085039628859376 0.01940913124451454 -0.006085039628859376 -0.07184391881372283 0.009720925912789353 0.01940913124451454 0.009720925912789353 -0.04572362862430304" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.37257000       0.04512000       7.57323000      -1.04936318      -1.53763021      -0.74674133
Cr       7.20443000       2.95882000       1.30876000       1.57275189       0.37946641       1.77135233
Cr       3.49851000       1.53235000       7.47573000       0.47798530       0.08844289      -0.85536251
Cr       2.24221000       1.49262000       1.38180000      -0.48192004       0.42584760      -2.15905097
Cr       5.08544000       1.64384000       0.12129000      -2.98561775      -2.76640939      -0.84530002
Cr       5.78857000       0.04530000       8.84376000      -0.09636319      -0.06459213      -0.19895866
Cr      -1.91370000       1.57352000       4.44622000      -0.38924225      -0.33433990      -0.00466197
Cr       2.89627000       2.89457000       4.35194000      -0.83493897      -0.95506078       1.90452672
O       -2.62139000       1.41635000       8.33754000       0.49420738       0.63291755       0.09111096
O        8.37682000       1.52649000       0.58579000      -0.13283988       0.06491688      -0.68430388
O        2.24777000       2.92208000       8.30650000       1.40250660       2.01184728      -0.33276163
O        3.54989000       2.85316000       0.47267000      -0.52021429       0.96121669       2.04274835
O       -0.17752000       1.41915000       7.13948000       1.19163149       1.37889500       0.75283135
O        6.04656000       1.46889000       1.89939000      -0.53495552       0.44658255      -1.70816240
O        4.85468000       0.21065000       7.00862000      -0.31867328      -1.03396339       0.59064214
O        0.95140000       0.12175000       1.80878000       0.37746462      -1.14566976      -0.89115052
O       -2.16778000       0.13738000       5.74950000      -0.26208000      -0.76037646       0.65978008
O        7.98371000       0.03545000       3.15902000       0.73309445       0.71454469      -1.11908640
O        2.57604000       1.41495000       5.68399000       0.88458666       0.21428653       0.59761540
O        2.95743000       1.35868000       3.08578000       1.06151887       0.94040451      -0.02121465
Zn       5.78850000       2.70395000       5.32738000      -1.07763148       0.45188107      -0.04260813
Zn       0.18617000       0.27030000       3.53564000      -0.48101080      -0.73514838      -0.15624989
Zn       0.65223000       1.53734000       5.44781000       0.00187340       0.28298717      -0.28526631
Zn       4.89749000       1.11622000       3.31001000       0.96722997       0.33895360       1.64027194
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.36962522 magmom=27.042314 free_energy=-158.38273955 stress="-0.08012715861869105 -0.0004936778815340956 -0.0022310182994776107 -0.0004936778815340956 -0.07169825190848274 -0.003276755709603724 -0.0022310182994776107 -0.003276755709603724 -0.07052521051242143" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.30754000       2.93338000       7.55424000      -0.95292068       0.72169123       0.24858546
Cr       7.29441000       0.02188000       1.37810000       0.27074553       0.60995442      -2.23549602
Cr       3.48071000       1.58773000       7.41728000       0.00563186      -0.21453184       0.56788208
Cr       2.24569000       1.39217000       1.32105000       0.31100285       1.62949400      -0.49289207
Cr       4.98393000       1.49535000       0.21129000      -0.39740302      -0.60937995      -3.75334766
Cr       9.79465000       0.18351000       0.02917000       0.12462444      -0.97729145      -2.83899855
Cr      -2.02506000       1.62486000       4.46412000       0.16387913      -1.67348823       0.13682694
Cr       2.83251000       2.91493000       4.34677000      -0.06799250      -0.73902356      -0.33570857
O       -2.50366000       1.47174000       8.38412000      -0.24379447       0.19177145      -1.48830735
O        8.40587000       1.52942000       0.43800000      -0.70300035       0.76286957       0.77303167
O        2.13016000       0.05733000       8.22094000       1.35074705      -0.13572457       0.36643205
O        3.68889000       2.85029000       0.61455000      -1.64679588       1.06656359       0.63281468
O       -0.12561000       1.50947000       7.12122000       0.65911270      -0.69114687       0.81123247
O        6.11208000       1.54385000       1.68310000      -1.04805875      -0.88487168       2.71722121
O        4.79328000       0.15085000       7.08597000      -0.20573927      -0.48819585      -0.13452620
O        0.85156000       0.15162000       1.60518000       0.91939535      -1.43990199       3.13546084
O       -2.21854000       0.09336000       5.82757000      -0.00430553       0.19126632      -0.26366773
O        8.05252000       0.00774000       3.07374000       0.50439345       1.08115701       1.01935036
O        2.83571000       1.39052000       5.59029000      -0.40671293       1.06106421       1.63285529
O        2.94122000       1.44122000       3.05467000       0.87909233      -0.20555485       0.16486750
Zn       5.73694000       2.72400000       5.41311000      -1.12833663       0.46369495      -0.55835523
Zn       0.09939000       0.27453000       3.49361000       0.99935526      -0.34849133       0.13155636
Zn       0.87252000       1.62763000       5.51689000      -1.00559929      -0.16738073      -0.95707454
Zn       4.86968000       0.96055000       3.26939000       1.62267938       0.79545615       0.72025702
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.35512152 magmom=27.2594941 free_energy=-157.36581772 stress="-0.07729595847439294 -0.005217023561251556 0.0028044712684400694 -0.005217023561251556 -0.06921275223366435 0.001178528500220642 0.0028044712684400694 0.001178528500220642 -0.07395740881603557" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.29389000       2.89473000       7.51629000      -0.29982034       1.49673029       0.43518363
Cr       7.39760000       0.07815000       1.36756000      -2.74235940       0.21511644      -1.01852839
Cr       3.46620000       1.62250000       7.40073000      -0.74763796      -1.16927874       3.40704185
Cr       2.24714000       1.38080000       1.23336000      -0.75312621       1.62460297       2.43437045
Cr       4.86024000       1.30764000       0.12961000       2.89972438       2.00855050       0.98556936
Cr       5.70498000       0.28143000       8.81741000       1.91391345      -1.56977592       0.19317282
Cr       7.72868000       1.59633000       4.49890000       0.57778762      -0.47722114      -0.49723398
Cr       2.76451000       2.91611000       4.34107000       0.85511482       1.77669769      -0.24354959
O       -2.50045000       1.54326000       8.24074000      -0.41020131      -0.71712905      -0.12400215
O        8.42580000       1.64396000       0.37941000      -0.55442565      -0.04243938       1.66894092
O        2.24519000       0.15184000       8.22241000       0.67144367      -0.76512772       0.11674047
O        3.61243000       0.03392000       0.85319000      -1.03606983      -1.96161125      -0.98851828
O        0.00631000       1.50042000       7.32016000      -0.60469392      -0.56345812      -2.73706151
O        5.96855000       1.47689000       1.77145000       0.78746758      -0.03571354       0.25002079
O        4.69742000       0.04050000       7.21127000       1.32470815       1.55221072      -2.45092820
O        0.87618000       2.89998000       1.67454000       0.76840134       0.32623644       0.02779899
O       -2.16404000       0.05036000       5.83075000      -0.62865994       0.40449165      -0.19107369
O        8.09370000       0.15752000       3.14289000      -0.64407982      -0.40651723       0.37062128
O        3.10533000       1.51579000       5.62889000      -1.51413906      -0.72314694      -1.32475452
O        3.00508000       1.49337000       3.09485000       0.00923049      -1.04003191      -1.41062264
Zn       5.62925000       2.76160000       5.45875000      -0.56547932       0.42689966      -0.22849863
Zn       0.06386000       0.26085000       3.48022000       2.00638376      -0.22464099       0.72570080
Zn       1.04705000       1.71771000       5.53030000      -2.16868081      -0.68892153       0.19721918
Zn       4.92277000       0.83113000       3.27620000       0.85519828       0.55347712       0.40239104
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.78443394 magmom=27.3994836 free_energy=-157.78995083 stress="-0.0665146317493937 0.009555073592545585 0.016915474141962965 0.009555073592545585 -0.07503697886314832 -0.0017581297239211346 0.016915474141962965 -0.0017581297239211346 -0.058764950229387346" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.31524000       2.93760000       7.48110000      -0.63327908      -0.40939916       0.45205253
Cr       7.33815000       0.14378000       1.32569000      -1.11902322      -0.34168894       1.61892496
Cr       3.43602000       1.60352000       7.52523000       2.01991103       0.40832982      -1.02537659
Cr       2.22188000       1.44910000       1.28710000      -0.41905295      -1.20690031      -0.63244193
Cr       4.88100000       1.22602000       0.08301000       0.83426545       1.33528176       1.03335077
Cr       5.76260000       0.27593000       8.75437000       1.30811382      -1.60402046       0.88372415
Cr       7.66998000       1.55228000       4.52684000       0.55577095       1.05055549      -0.39608766
Cr       2.77214000       0.03933000       4.30820000       0.77105070      -0.62295327      -1.47466437
O       -2.61813000       1.46822000       8.11695000       1.15824733       0.09866838       0.54634892
O        8.45179000       1.73066000       0.55780000      -0.16620130      -0.75443872      -0.32292233
O        2.42684000       0.13416000       8.30983000      -0.66936570      -0.13330960      -0.07745031
O        3.44785000       2.89078000       0.82092000       0.37796726      -0.45967808      -1.98306935
O        0.03984000       1.37420000       7.15866000      -0.52193225       0.62612352      -0.47176355
O        5.97256000       1.41209000       1.81498000      -0.00776802       1.18470934      -0.67794445
O        4.76676000       0.17742000       7.07636000      -1.02262788      -0.04635509       1.19564475
O        1.00928000       2.81613000       1.70547000      -1.78668211       1.89477885       0.10546712
O       -2.14525000       0.06732000       5.76670000      -0.71484821      -0.14726402       0.83566168
O        7.92899000       0.17926000       3.25123000       1.06857928      -1.32295642      -1.77911368
O        3.13415000       1.52928000       5.51731000      -0.92399851       0.10041755       2.13916663
O        2.96699000       1.40652000       2.97595000       1.11442431       0.86187496       1.49023888
Zn       5.51424000       2.80924000       5.45477000       0.64148649      -0.13854529      -1.13881749
Zn       0.12491000       0.23795000       3.51757000       0.14060077      -0.33251763       0.07394146
Zn       1.09254000       1.76751000       5.53503000      -2.09891726      -0.71392993      -0.15559887
Zn       5.01536000       0.73783000       3.32174000       0.09327911       0.67321725      -0.23927126
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.56731474 magmom=26.8342228 free_energy=-157.58039231 stress="-0.06946666583140296 -0.004996676606105174 -0.017065441153639883 -0.004996676606105174 -0.06888104207568276 0.01276726329322306 -0.017065441153639883 0.01276726329322306 -0.08614841288289507" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.37316000       0.00179000       7.43848000       0.14399601      -1.63278444       0.18842123
Cr       7.21771000       0.17718000       1.38842000       1.98115737      -1.47579181      -0.47284490
Cr       3.49493000       1.60370000       7.60942000       0.29742613       1.47497710      -0.08643322
Cr       2.16508000       1.48627000       1.35247000       0.47637961       0.52622292      -2.30276049
Cr       4.96547000       1.22015000       0.08906000      -2.81446690       1.34535892      -2.37004946
Cr      -3.98228000       0.16459000       8.74381000      -1.59155252      -1.06732068       0.94134598
Cr       7.65461000       1.54570000       4.52650000       0.62562585      -0.57867365      -1.23328501
Cr       2.85097000       0.10239000       4.22370000       0.06919551      -1.66411328       2.43072005
O       -2.63673000       1.40931000       8.16999000       0.72458250       1.15335160       0.31214139
O        8.55133000       1.66677000       0.63107000      -0.93494532       0.03925508      -0.48214689
O        2.41712000       0.10940000       8.41909000       0.05117931       0.09051117      -1.37046644
O        3.42881000       2.69599000       0.37134000       0.32447248       0.55660241       1.84797673
O       -0.07478000       1.34119000       6.99703000       0.28442384       0.82960373       0.86520100
O        5.93756000       1.56476000       1.64133000      -0.13508850       0.68722361       2.92345974
O        4.75254000       0.32285000       7.19795000       0.89981090      -2.29845525      -1.62487076
O        0.90709000       0.08411000       1.63604000       0.37236152      -1.08341289       1.53907866
O       -2.21665000       0.06672000       5.77782000      -1.29678170      -0.14959957      -0.33217788
O        7.82854000       2.95880000       3.14605000       1.21989273       0.90070199       1.24608699
O        3.00418000       1.54154000       5.66243000      -0.84935489       0.52110431       0.11450559
O        3.01084000       1.49549000       3.02175000       0.97153750       1.15940810      -1.10585854
Zn       5.42379000       2.84799000       5.38533000       0.46207090      -0.46171726       1.76439277
Zn       0.20569000       0.19752000       3.58421000      -0.75294884      -0.17305013      -0.30126497
Zn       1.03094000       1.78525000       5.51741000      -1.06141467      -0.45491741      -0.53163414
Zn       5.12925000       0.67675000       3.37625000       0.53244121       1.75551543      -1.95953744
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.91372024 magmom=27.1013729 free_energy=-157.93157793 stress="-0.060320746886035205 0.001034464146139162 -0.00651266325106521 0.001034464146139162 -0.06254701354333982 0.0032307265458757094 -0.00651266325106521 0.0032307265458757094 -0.07550637646278655" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.43555000       2.90789000       7.38085000       0.32032908      -0.14316864       0.28369912
Cr       7.20225000       0.12743000       1.45574000       0.97390938       0.25157013      -1.41254055
Cr       3.59747000       1.66526000       7.65392000      -1.24779832      -1.28034926      -1.12680656
Cr       2.13081000       1.54769000       1.33186000       1.72696669       1.05045794       0.32538801
Cr       0.85763000       1.30045000       8.84202000      -0.27163227       0.51119703      -0.50297218
Cr      -3.94057000       2.95948000       8.79632000      -1.69017333       0.87665304       0.75419543
Cr       7.67563000       1.51208000       4.46247000       0.33466748      -0.77557061       0.30668441
Cr       2.94676000       0.10341000       4.25533000      -0.37405766       1.55368682       1.98639399
O       -2.58524000       1.49539000       8.31542000      -0.49203872      -0.91605396      -0.99300575
O        8.52402000       1.58620000       0.56397000      -0.22680170       0.04498767       0.46416316
O        2.32864000       0.11222000       8.35807000       0.82335772      -0.34776842       0.10590012
O        3.61949000       2.64339000       0.19652000      -0.96694357       2.12855640       2.41345741
O       -0.16707000       1.42082000       7.07298000       0.45621685      -0.47120246      -1.31549467
O        5.78653000       1.78453000       1.77574000       0.07850365      -1.28570905       0.23167910
O        4.82799000       0.11275000       7.20115000      -0.15323387       0.46941711      -0.70431725
O        0.83545000       0.19275000       1.72518000       0.55824177      -0.96517107       0.98954759
O       -2.44718000       0.02750000       5.72351000      -0.21864193      -0.07377715       0.97093592
O        7.91916000       2.93276000       3.21693000       1.12073819       1.06608553      -0.58464080
O        2.77676000       1.64164000       5.82009000       0.64429395      -0.17494147      -0.81017211
O        3.16459000       1.71792000       2.96652000       0.10441589      -1.85673345      -0.17861792
Zn       5.36148000       2.85607000       5.37684000       0.71082601      -0.51126038       1.27291885
Zn       0.25374000       0.14973000       3.65024000      -0.85200144       0.17897686      -0.98108557
Zn       0.90847000       1.77801000       5.46237000      -0.84990671      -0.63217479       0.22968107
Zn       5.26797000       0.70211000       3.34788000      -0.50923713       1.30229217      -1.72499084
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.32437359 magmom=27.4219409 free_energy=-158.33558649 stress="-0.060436807823129116 -0.0020367264617621363 0.0065286056132669796 -0.0020367264617621363 -0.054862783590057494 0.015901962573438646 0.0065286056132669796 0.015901962573438646 -0.05522071240549212" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.48083000       2.84524000       7.33239000      -0.40529579       0.92888645       1.59002850
Cr       7.24075000       0.08093000       1.45262000       0.37971380       0.52612252      -1.12448272
Cr       3.61450000       1.65293000       7.61906000      -2.18050535      -2.28809346      -0.86377593
Cr       2.19124000       1.66398000       1.34163000       2.00512390      -1.24548094       0.77782424
Cr       0.77253000       1.41510000       8.71544000       1.96529531       0.92121430       1.48279701
Cr       0.04983000       2.86062000       0.03685000      -0.47448806       1.60107938       0.81619819
Cr       7.70563000       1.45829000       4.41880000       0.03705617       1.33110288       1.34343976
Cr       3.01588000       0.16057000       4.37956000      -0.75062152       0.56669858      -0.58271015
O       -2.65007000       1.45834000       8.34201000       0.27704281      -0.60310346      -0.61825627
O        8.46587000       1.52121000       0.56263000       0.42234522      -0.15432686       0.63149513
O        2.37660000       0.09591000       8.33263000      -0.22534098       0.27358045       0.21920539
O        3.67156000       2.91119000       0.47069000      -2.23776182      -0.14988124      -0.44523858
O       -0.20373000       1.41430000       7.02614000      -0.33156468      -0.57061561      -0.36490465
O        5.76356000       1.81228000       1.82462000       0.99407672      -0.11391748      -1.48538616
O        4.90408000       2.93125000       7.20408000      -0.39448038       1.58398560       0.11017982
O        0.94099000       0.10128000       1.83418000       0.28208552       0.30105514      -0.51073411
O       -2.58888000       2.93129000       5.74956000       1.03849357      -0.08287375      -0.08898834
O        8.15380000       0.08700000       3.21826000      -0.02727021      -1.38662442      -1.29176008
O        2.73064000       1.71409000       5.78814000       0.46595373      -0.54647128       0.03174255
O        3.23544000       1.65582000       2.96511000      -0.20612945      -0.30196013       1.32561084
Zn       5.33457000       2.83319000       5.40790000       0.80464321      -0.10836561      -0.55241004
Zn       0.25872000       0.11864000       3.67944000      -0.36410523       0.43375037      -1.33878260
Zn       0.76008000       1.73815000       5.41204000       0.72235234      -0.65898503       0.33462160
Zn       5.37083000       0.78346000       3.26575000      -1.79661882      -0.25677640       0.60428659
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.53231009 magmom=26.9664065 free_energy=-158.5453979 stress="-0.05565998758331152 0.006070598368326909 0.00490184164345035 0.006070598368326909 -0.05824647370862447 0.014731375682048652 0.00490184164345035 0.014731375682048652 -0.04912443473348179" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.55011000       2.83186000       7.36991000      -0.46965766       0.34183064       2.23602397
Cr       7.30304000       0.06877000       1.38838000      -0.41125305       0.63561544      -1.23116778
Cr       3.52604000       1.52692000       7.52793000       0.18582625       0.57944239       1.24087672
Cr       2.35112000       1.69946000       1.41411000       0.39050324      -2.06872578      -0.29471158
Cr       0.78304000       1.55970000       8.68609000       0.64210899       0.21236912       0.96085820
Cr      -0.03634000       2.86241000       0.16459000       1.65740233       0.84881164      -0.39472349
Cr       7.74140000       1.45849000       4.43291000       0.62286808      -0.35967579      -0.86020084
Cr       3.03565000       0.22768000       4.47522000      -0.87326750      -2.02197974      -0.29393367
O       -2.71074000       1.35497000       8.29722000       0.09214379       0.67799067       0.20218925
O        8.48865000       1.45525000       0.65389000       0.04685869       0.71983078      -0.34192021
O        2.36228000       0.10412000       8.35719000       0.12141499      -0.46857684      -1.25197364
O        3.43556000       0.23533000       0.60806000       0.48569949      -0.97396234      -0.70474724
O       -0.27855000       1.32053000       7.02217000       0.12186052       0.61083373      -0.25515392
O        5.91852000       1.75401000       1.51764000      -0.57840924      -1.86084557       2.09081458
O        4.85606000       0.08447000       7.33225000      -0.71656691      -0.78690479      -2.03155194
O        1.09961000       0.07957000       1.77374000      -1.05085234       1.15189186       1.35036431
O       -2.45149000       2.87502000       5.72058000      -0.50817805       0.46640226      -0.37417432
O        8.25207000       0.01506000       3.06210000      -0.95475353      -0.20687265       1.04091652
O        2.81990000       1.68799000       5.72410000      -0.76956117       0.01907489       1.45404033
O        3.19678000       1.55732000       3.20084000       0.63523866       1.87453656      -1.77657459
Zn       5.34514000       2.79893000       5.39836000       1.25066546      -0.05105287       0.50926492
Zn       0.24953000       0.11514000       3.64492000       0.34600777       0.18661876      -1.76719795
Zn       0.65427000       1.66629000       5.37738000       0.94351414      -0.42072958       0.65455208
Zn       5.39383000       0.86174000       3.22683000      -1.20961296       0.89407721      -0.16186971
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.76267954 magmom=27.0449408 free_energy=-158.77746859 stress="-0.053610061309665065 0.01693365788626542 0.018834698583313644 0.01693365788626542 -0.06727793176521178 0.002247466136537448 0.018834698583313644 0.002247466136537448 -0.05789609437296815" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.64721000       2.84773000       7.50141000       0.86863125       0.81569381      -0.41922406
Cr       7.33583000       0.07742000       1.28292000      -1.37467304      -1.60237676       0.14714231
Cr       3.45683000       1.43956000       7.49599000       0.74428085       1.69083667       1.73144301
Cr       2.49361000       1.63782000       1.48827000      -2.52766240       0.64255730      -0.84766133
Cr       0.83847000       1.69541000       8.72576000      -0.98224412      -1.07699658      -0.49414683
Cr      -0.03193000       2.92765000       0.24834000       1.60937115       0.57649378      -1.92988626
Cr       7.80774000       1.44639000       4.40131000       0.11621683      -0.82801533      -0.53019110
Cr       3.00622000       0.20403000       4.53669000      -0.50521479      -0.28965433      -0.59933139
O       -2.76161000       1.39167000       8.31379000      -0.14154351       0.41585235       0.41622137
O        8.53604000       1.50164000       0.66254000      -0.76924678       0.09037958      -0.15167461
O        2.26342000       0.05634000       8.20582000       0.70606026      -0.64372888       0.13252764
O        3.40684000       0.25978000       0.52728000       1.17082261      -1.35186882       0.15729179
O       -0.32373000       1.35888000       7.11264000       0.06458351       0.80701174      -0.76749246
O        5.98064000       1.44323000       1.45815000       0.27308312       1.14328317       1.85436926
O        4.70225000       0.03681000       7.24151000       1.27040546      -1.19179906      -0.43330650
O        1.12400000       0.20248000       1.84287000       0.36960281      -0.50222621       0.17995572
O       -2.32123000       2.90069000       5.62466000      -0.88428426       0.09154853       1.77485266
O        8.08916000       2.86996000       3.08395000       0.28773762       0.87823815      -0.60394100
O        2.77103000       1.63477000       5.81818000      -1.50327565       0.38613579      -1.06372681
O        3.21774000       1.70948000       3.22951000       0.94624205      -0.59609178      -0.34831310
Zn       5.40864000       2.76211000       5.38929000       1.22911942       0.10488479       0.10564170
Zn       0.25298000       0.12439000       3.53615000      -0.33439720      -0.22467018      -0.21079441
Zn       0.60341000       1.57739000       5.37013000       0.30407816       0.00992576       0.92729034
Zn       5.36808000       0.97482000       3.21219000      -0.93769333       0.65458653       0.97295406
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.54158456 magmom=27.3035915 free_energy=-158.55328206 stress="-0.06798804534147401 0.002553905235464537 0.03338227590244962 0.002553905235464537 -0.07649098755966569 -0.0020421009878213796 0.03338227590244962 -0.0020421009878213796 -0.04976396180353002" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.69221000       2.91551000       7.60547000       1.97945982       1.39530825      -1.43624171
Cr       7.30091000       0.00067000       1.20421000      -0.73815583      -0.67387954       1.12787576
Cr       3.43721000       1.43767000       7.52380000       0.65550281      -0.71081921      -1.15940879
Cr       2.50208000       1.60055000       1.52442000      -0.30417644       0.49010709      -1.52753333
Cr       0.84811000       1.74085000       8.75316000      -0.02413964      -3.55877375      -0.40403195
Cr       0.05121000       0.06988000       0.22217000      -1.11387543      -0.43438128      -0.94025164
Cr      -1.98714000       1.40237000       4.34180000      -0.51742096       0.75553307       1.54480464
Cr       2.94382000       0.14984000       4.56387000       0.11738414       0.62976269      -1.00406906
O       -2.83348000       1.53739000       8.43724000       1.43859816       0.21075545      -0.13834081
O        8.52311000       1.53283000       0.58991000      -0.54716224      -1.11722194      -0.22641399
O        2.20866000       2.90251000       8.10169000       1.07098102       1.05094952       0.92175236
O        3.65971000       0.03282000       0.44647000      -1.91988886       1.92846072       1.61411953
O       -0.33695000       1.58226000       7.17832000       0.11309959      -0.49516725      -0.82399048
O        6.01594000       1.35404000       1.58027000      -0.25350159       1.35748564      -0.89915254
O        4.71795000       2.77470000       7.15229000       0.45606170       1.50434757       0.13036452
O        1.20606000       0.22526000       1.84197000      -0.41894033      -0.72375551       0.12375644
O       -2.31005000       2.93394000       5.73692000      -0.63091420      -0.45879812      -0.14778738
O        7.91588000       2.91120000       3.06778000       1.08031037      -0.18157231      -1.05802148
O        2.51840000       1.61294000       5.77430000       0.22447913      -0.17749228       0.91197114
O        3.36838000       1.77688000       3.18912000       0.36447257      -1.25364865       0.49202414
Zn       5.52564000       2.72875000       5.36860000       0.76842509       0.16286711       0.07810316
Zn       0.23668000       0.12447000       3.42966000      -0.66881092      -0.32232011       0.93353259
Zn       0.56952000       1.48798000       5.39692000      -0.44889149       0.33876772       0.38092754
Zn       5.30148000       1.12293000       3.27231000      -0.68289647       0.28348515       1.50601134
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.40125923 magmom=27.0011611 free_energy=-159.41623943 stress="-0.08120338932734976 -0.0077271479993374775 0.010913650176264013 -0.0077271479993374775 -0.06662168150144562 -0.007861985237127236 0.010913650176264013 -0.007861985237127236 -0.03490503314926414" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.61833000       0.11153000       7.61469000       1.32936513       0.94324953      -0.27424759
Cr       7.22718000       2.84536000       1.19244000       0.72619435       2.36416728      -0.08543855
Cr       3.46973000       1.42245000       7.48427000       0.87376847      -0.30056550      -0.48972572
Cr       2.48694000       1.59757000       1.49193000       0.39752793      -0.58904744      -0.54355250
Cr       0.84234000       1.59802000       8.75847000       0.01892107      -0.71204216      -0.16135964
Cr       0.07654000       0.15776000       0.11188000      -1.39164841      -1.10688393      -0.29386816
Cr      -1.95926000       1.39173000       4.34938000      -0.85425593       0.85089258       0.69134518
Cr       2.87660000       0.11492000       4.54226000       0.39143779      -0.48724143      -0.85371152
O       -2.68055000       1.67617000       8.58704000       1.10540769      -0.50329352      -1.49976232
O        8.44534000       1.40188000       0.46403000      -0.51065279       0.16514276       0.55865197
O        2.29870000       2.91522000       8.21435000      -0.13053761       0.09295310      -0.27509827
O        3.63154000       0.07063000       0.63062000      -0.68601249       0.95849699      -0.27841296
O       -0.32981000       1.73112000       7.16856000       0.24280246      -1.16939057      -0.52421542
O        5.99965000       1.52288000       1.50273000      -1.05246911      -2.17760537       1.93352958
O        4.81698000       2.81093000       7.18959000      -0.16674605       0.85390909      -0.95590222
O        1.26770000       0.08155000       1.74228000      -1.41129955       0.88150589       2.00301862
O       -2.33702000       2.90145000       5.81599000       0.52391413       0.11931212      -0.78317962
O        7.93211000       2.95292000       2.96021000       1.32095708      -0.73786580       0.93558152
O        2.41526000       1.55810000       5.78176000       0.81317430       0.14351889       0.65605070
O        3.40612000       1.60527000       3.20529000      -1.87564796      -0.05312421       0.00215708
Zn       5.67168000       2.70239000       5.33462000      -0.65831266       0.39937430       0.78081876
Zn       0.18276000       0.10635000       3.38432000      -0.10306174      -0.33801406       0.17815990
Zn       0.50579000       1.41029000       5.42953000      -0.26017586       0.42127423      -0.30111604
Zn       5.22292000       1.29454000       3.43230000       1.35734975      -0.01872277      -0.41972278
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.36210723 magmom=27.0414959 free_energy=-159.37764981 stress="-0.07684430559754676 0.0007099647786846547 0.001447644086106989 0.0007099647786846547 -0.06731877925302954 -0.008849150515578413 0.001447644086106989 -0.008849150515578413 -0.06215477135116114" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.47334000       0.29629000       7.58112000      -0.11540624      -2.32241680       0.26938655
Cr       7.18013000       2.83847000       1.21679000       0.27288327       0.39275635       1.16167598
Cr       3.54778000       1.40254000       7.40828000       0.09104731       1.08120072       1.69213920
Cr       2.47049000       1.59065000       1.45336000      -2.66642041       1.16964338       0.57654415
Cr       0.84965000       1.40827000       8.76315000       0.98311716       1.20852387       0.50025048
Cr      -4.01564000       0.17997000       8.84295000       0.94972168      -1.05155742       1.37795663
Cr      -1.98690000       1.42004000       4.38499000      -0.07210274      -0.16498549      -0.26632076
Cr       2.82518000       0.05169000       4.48935000      -0.26694145      -1.52951554       0.95693852
O       -2.44490000       1.71722000       8.48556000      -1.20462312       0.67546332      -0.81253980
O        8.35044000       1.31290000       0.43247000      -0.19995616       0.87021686       0.94205062
O        2.32669000       2.93134000       8.29788000      -0.22222732      -0.96037443      -1.35569909
O        3.52135000       0.25233000       0.71885000       0.77205390      -1.88833332      -1.36546326
O       -0.27057000       1.68102000       7.16789000       0.83946501       0.87497022      -0.58523007
O        5.85943000       1.40669000       1.62522000       0.81690769      -0.39044475       1.34110694
O        4.89450000       0.04478000       7.16012000      -0.33571262      -1.28695054      -2.00272908
O        1.10308000       0.06297000       1.81608000       0.59128283       0.72168845      -1.01443935
O       -2.19938000       2.91684000       5.75417000       0.00945545       0.36481347       0.29376783
O        8.11579000       2.87865000       3.03384000      -1.07931960       0.09331936      -0.41089731
O        2.56377000       1.50999000       5.82634000      -0.80532299       0.05833509      -1.03683217
O        3.09281000       1.43353000       3.24356000       1.33920297       1.46663600      -0.38432411
Zn       5.77179000       2.70177000       5.32833000      -0.74415025       1.19098834       1.70902623
Zn       0.12783000       0.07231000       3.37785000       0.58790995      -0.18349128       0.97981019
Zn       0.43152000       1.35544000       5.42603000       1.28745282       0.40286572      -0.51250599
Zn       5.19872000       1.45414000       3.58259000      -0.82831713      -0.79335157      -2.05367232
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.58480536 magmom=26.8144475 free_energy=-159.59676157 stress="-0.049093953524752376 -0.0022316219719987567 -0.006537748413011919 -0.0022316219719987567 -0.06398062442005645 -0.007958472645564646 -0.006537748413011919 -0.007958472645564646 -0.05413041158764112" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.35689000       0.32914000       7.54321000      -0.46775106      -1.66050201       0.39536444
Cr       7.16086000       2.86330000       1.30805000       0.32890663      -1.02320639      -0.05920889
Cr       3.61052000       1.44061000       7.39608000      -1.07248467       0.48576711       0.78954782
Cr       2.33598000       1.62311000       1.44761000      -0.26474210       0.56375431      -1.85499175
Cr       0.91762000       1.31478000       8.81014000       0.91742887       1.60520197       0.94914903
Cr      -4.01056000       0.14219000       8.79355000      -0.37810594      -0.14844359       0.08730091
Cr       7.84802000       1.43704000       4.40100000       0.03976046       0.02329552      -0.62326533
Cr       2.77254000       2.90005000       4.48168000       0.08000986       1.29412465       0.03986415
O       -2.52625000       1.81040000       8.26826000       0.28653741      -0.34894668       0.09964178
O        8.33003000       1.36759000       0.52962000       0.05972789      -0.12942410      -0.26775954
O        2.25125000       2.81885000       8.21527000       1.05458150      -0.08010159       0.44870302
O        3.54272000       0.15948000       0.55234000      -0.81431373      -0.24325147       0.73828710
O       -0.06655000       1.74001000       7.19454000      -0.31652071       0.17207220      -0.97063733
O        5.84746000       1.21500000       1.82217000       0.25847170       1.19781143      -0.63809764
O        4.91334000       0.02797000       7.01303000      -0.76754803      -0.67214749       0.78686693
O        1.02732000       0.19683000       1.64854000       0.04173430      -0.41608749       1.41183148
O       -2.01842000       0.04073000       5.72280000      -0.81284760      -0.53295327       0.40971751
O        8.03722000       2.84456000       3.06988000      -0.07827250       0.78992091      -0.42623123
O        2.65849000       1.45584000       5.72235000      -0.50761184      -0.52225455       1.02578971
O        2.94960000       1.48439000       3.23398000       1.24470717      -0.72635051      -0.91440395
Zn       5.81667000       2.75918000       5.38232000       0.09040153       0.97894043       0.47115774
Zn       0.11485000       0.03178000       3.43164000       0.55525165      -0.23415500      -0.63391606
Zn       0.42464000       1.33181000       5.37552000       1.36007871       0.59087391       0.12421133
Zn       5.15290000       1.54541000       3.63175000      -0.83739948      -0.96393831      -1.38892125
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.81243428 magmom=26.7405991 free_energy=-158.82957185 stress="-0.051431719431066614 -0.0023538023405415553 -0.019130812141482476 -0.0023538023405415553 -0.06826648987387346 -0.011525346057527494 -0.019130812141482476 -0.011525346057527494 -0.05766655061653987" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.26781000       0.24004000       7.50710000      -0.34796478      -0.07193408       0.23226080
Cr       7.16303000       2.83083000       1.40500000       0.92050457      -0.61948890      -2.37536657
Cr       3.60840000       1.50259000       7.42081000      -1.71944946      -2.23086040       1.22293798
Cr       2.17422000       1.69378000       1.36427000       1.87239628      -0.01850700      -1.48040428
Cr       5.08892000       1.31652000       0.04887000      -2.04383696       0.55590894      -0.95975284
Cr       5.84047000       0.09476000       8.75709000      -1.25914994       0.66484630       0.34729958
Cr       7.82327000       1.45370000       4.38740000       0.01070996       0.92360435      -0.04060457
Cr       2.72734000       2.83316000       4.47240000       0.69481843       0.68272165      -0.93688511
O       -2.66227000       1.83738000       8.10499000       1.68140131      -1.32614100       0.32363968
O        8.40115000       1.39514000       0.55475000      -0.36316388      -0.34611752      -0.03487812
O        2.28798000       2.71315000       8.27930000       0.78557048       1.12837721       0.68702114
O        3.50601000       0.03024000       0.46931000       0.18703955       0.92642211       1.17244128
O        0.09966000       1.80505000       7.16124000      -1.05548603      -1.22453606      -0.42680476
O        5.91485000       1.25564000       1.80134000      -0.32023621       0.97983775       0.74051263
O        4.80214000       2.86709000       7.12254000       0.87500860       1.50915314      -1.41445556
O        0.96150000       0.25055000       1.57553000      -0.47492761      -0.72591154       2.17552789
O       -1.96240000       0.05717000       5.71967000      -0.86558398      -0.55822970      -0.17921517
O        7.87214000       2.95072000       3.09457000       1.63059397      -0.29106074       0.93926265
O        2.69769000       1.34048000       5.73269000      -0.54428410       0.40333555       0.46913125
O        2.99023000       1.46952000       3.09053000       0.57044503      -0.59355260       0.33377682
Zn       5.86360000       2.87447000       5.45399000      -0.62926638       0.34214979       0.15071165
Zn       0.13689000       2.93652000       3.47888000      -0.18808384      -0.09794979      -1.44886862
Zn       0.48817000       1.34160000       5.31259000       0.97481164       0.59011308       1.01684723
Zn       5.06300000       1.58040000       3.61635000      -0.39186666      -0.60218056      -0.51413499
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.69587172 magmom=27.0308004 free_energy=-158.7121461 stress="-0.058908755098968424 -0.0015573493069410292 -0.007015912954957033 -0.0015573493069410292 -0.06939424478337763 -0.006533158313578109 -0.007015912954957033 -0.006533158313578109 -0.055175306144374874" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.17307000       0.09837000       7.46334000      -1.86444628       0.05999544       0.40520030
Cr       7.23624000       2.77112000       1.42527000       1.78816296       2.19513884       0.44033126
Cr       3.51172000       1.46499000       7.50712000       0.25020312      -0.49064057       0.62628307
Cr       2.08799000       1.76793000       1.19878000       1.99555640      -2.25879623       1.11370034
Cr       5.10348000       1.37739000       0.10576000      -2.53739077       0.41046564      -0.87528539
Cr       5.76211000       0.06726000       8.74270000       1.21835545      -0.28015862       1.15236297
Cr       7.79979000       1.52214000       4.38438000       0.19393163      -0.30896462       1.05767063
Cr       2.72667000       2.79553000       4.40033000       0.91179703       0.24810673      -0.30163070
O       -2.60116000       1.63803000       8.04979000       0.44885148       0.13509942       1.06567895
O        8.47932000       1.35252000       0.52388000      -1.09247863       0.57758278       0.60237280
O        2.42075000       2.78903000       8.53664000      -0.61075503       0.63368583      -2.33353777
O        3.51565000       0.06771000       0.54901000      -0.50912196       0.53357652      -0.47875716
O        0.05038000       1.60379000       7.13823000       0.55711685      -0.52655800      -0.08851040
O        5.96428000       1.46571000       1.79769000      -0.24030156      -1.78701953       1.80158663
O        4.75747000       0.00904000       7.14650000      -0.22963708      -0.48801837      -1.92515851
O        0.80640000       0.17378000       1.74564000       0.98058525       0.56334847      -1.62664164
O       -2.04080000       2.95484000       5.68025000       0.14503223       0.76767523       1.21265301
O        7.93946000       0.05560000       3.21392000       0.84268613      -0.71274288      -2.15238455
O        2.66848000       1.29187000       5.78530000      -0.64307622       0.48652052      -0.72287810
O        3.06580000       1.35388000       2.98580000      -0.65862171       0.41635287       0.56775747
Zn       5.89145000       0.08355000       5.52872000      -1.51061975      -0.14213589      -0.43379922
Zn       0.16072000       2.85669000       3.47817000      -0.66448481       0.22098449      -0.12885154
Zn       0.62504000       1.38941000       5.27188000       0.31208785       0.05402634       1.08866583
Zn       4.92755000       1.58534000       3.58144000       0.91656741      -0.30752440      -0.06682827
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.18257898 magmom=27.1759805 free_energy=-158.1962811 stress="-0.08538951275027869 0.0006255145699851671 -0.0054872016891684755 0.0006255145699851671 -0.058890390244795664 0.007945199252529251 -0.0054872016891684755 0.007945199252529251 -0.06235745988486215" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.16443000       2.88172000       7.42721000      -1.51302231      -0.48266866       1.91160068
Cr       7.38707000       2.81563000       1.46363000      -2.95103669       0.94616484      -1.42483373
Cr       3.39673000       1.37718000       7.60766000       0.90086661       1.82228530      -2.18727402
Cr       2.12059000       1.72289000       1.10673000       1.81474772      -1.98456001       2.76081733
Cr       4.98455000       1.47819000       0.12924000       0.21381472       0.38002972       1.02153723
Cr       5.71284000       0.03283000       8.78154000       0.65623109      -0.39474868      -2.05680634
Cr       7.79768000       1.58290000       4.43849000       0.51538889      -1.42164312      -0.36447157
Cr       2.78893000       2.77140000       4.29912000      -0.14790107       1.33209418       1.19339535
O       -2.51022000       1.40837000       8.20019000      -0.59336724       0.69537741      -1.72256558
O        8.46084000       1.40196000       0.52625000      -0.65751214       0.55199033       0.39964504
O        2.36136000       0.02685000       8.50716000      -0.41710342      -1.56971865      -0.38966736
O        3.50661000       0.17630000       0.53949000      -0.64206121      -1.10454668       0.10777913
O        0.05837000       1.30682000       7.18955000       0.80119932       1.71004368      -1.26103733
O        6.00017000       1.43457000       1.94196000       0.38108963      -0.09687216      -0.55790168
O        4.71688000       0.09861000       7.01012000      -0.76739892      -1.28171728       1.54427922
O        0.82749000       0.14977000       1.55962000       1.03924008       0.20720194       1.60547654
O       -2.06661000       0.03706000       5.78424000      -0.61810814       0.40526629      -0.85365042
O        8.13871000       0.00088000       3.10204000       0.55155634       0.71732830       1.78449307
O        2.60194000       1.35385000       5.70372000       1.25321783      -0.32901515       0.69761034
O        2.92474000       1.32497000       3.00152000       0.17598254       0.37760545      -0.74587667
Zn       5.84972000       0.27500000       5.56623000      -0.90822104      -0.22479106      -1.29400770
Zn       0.16913000       2.77539000       3.47150000       0.49460458       0.72305110      -0.90445646
Zn       0.79098000       1.44745000       5.26664000      -1.52905458      -0.55409438       0.95765977
Zn       4.82096000       1.57449000       3.55643000       1.94684741      -0.42406270      -0.22174484
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.38990406 magmom=26.6805817 free_energy=-158.40216303 stress="-0.06522138428023179 0.011921922253779025 -0.002177919983789093 0.011921922253779025 -0.05828815126098238 0.012547233269427072 -0.002177919983789093 0.012547233269427072 -0.05005147775153455" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.23525000       2.71442000       7.45590000      -0.53902872       1.99704797      -0.28153141
Cr       7.38488000       2.92102000       1.47140000      -2.00878179       0.22003920      -0.34345217
Cr       3.33260000       1.38617000       7.57415000       0.18802520       1.05301248      -0.58274863
Cr       2.23950000       1.56461000       1.17519000      -0.98676341      -0.43099162      -0.78860821
Cr       4.89109000       1.57202000       0.18891000       1.53343529      -1.24511059      -0.37659473
Cr       5.70616000       2.95420000       8.74434000       1.41932975       0.03446788      -0.23453753
Cr      -2.02595000       1.57044000       4.49151000       0.62392552      -0.11087022      -0.80286442
Cr       2.84569000       2.81822000       4.25946000      -0.30435348       1.41043721       1.49325315
O       -2.56646000       1.33656000       8.14319000       0.41935795       0.38439581      -0.40920457
O        8.41700000       1.53053000       0.53283000      -0.36193321      -0.75313536       0.48746988
O        2.13455000       2.95660000       8.40393000       1.08487473      -0.34862609       0.56557768
O        3.49525000       0.07726000       0.50623000       0.27958019      -0.48248869       0.69743066
O        0.13586000       1.30131000       7.16792000      -1.11529226       0.20818487      -0.22730788
O        6.07010000       1.38086000       1.90093000      -0.66660057       1.03515279       0.20541926
O        4.57680000       2.91429000       7.18779000       0.48637004      -0.10490606      -1.60267481
O        1.01629000       0.11757000       1.46308000      -0.72158959      -0.97078496       1.99335294
O       -2.09052000       0.10363000       5.75596000      -0.67639204      -0.72548807       0.60319526
O        8.24193000       0.04331000       3.19792000      -1.09743960       0.33805399      -0.83425792
O        2.79099000       1.38549000       5.68159000      -0.27194861      -0.27917974      -0.34178243
O        2.72790000       1.39184000       2.97246000       1.69523732      -0.23325125       0.68117771
Zn       5.75800000       0.43877000       5.52884000      -1.14154692      -0.84692120       0.13945029
Zn       0.21488000       2.73255000       3.44750000       1.23171240       0.72657910      -0.66859252
Zn       0.87048000       1.47438000       5.29810000      -0.90445275      -0.60067403       0.98448019
Zn       4.82096000       1.54877000       3.53830000       1.83427455      -0.27494343      -0.35664977
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.44855798 magmom=26.7298128 free_energy=-158.46161765 stress="-0.050589359904358436 0.006186551090135593 0.007410833285078979 0.006186551090135593 -0.07776352316125372 0.002241590167635031 0.007410833285078979 0.002241590167635031 -0.05175370096125672" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.32486000       2.68234000       7.45744000      -0.66701730       2.88996353      -0.14626437
Cr       7.25587000       0.07001000       1.46504000       0.68045888      -0.54158367      -1.05980736
Cr       3.29302000       1.44724000       7.49224000       0.71905191      -1.15671805       1.51266422
Cr       2.30778000       1.37962000       1.23772000      -1.70514716      -0.10278900      -0.48431981
Cr       4.89670000       1.56751000       0.21191000       0.97729392      -2.79163459      -1.48601687
Cr       5.76640000       2.92005000       8.69957000       0.17621133      -0.30009046       1.29645847
Cr      -1.94712000       1.54814000       4.51481000       0.08600571      -0.11039479      -0.94119948
Cr       2.88106000       2.93198000       4.29843000       0.07564867      -0.60123212       0.78044498
O       -2.64400000       1.35002000       8.04210000       0.70950942      -0.65613819       1.22154255
O        8.39438000       1.53072000       0.56221000      -0.75323503      -0.10366503       0.24145819
O        2.07796000       2.88365000       8.44337000       1.44455933       1.42473147      -0.53651787
O        3.54441000       2.84066000       0.56925000      -1.02059923       1.25470222       0.43730378
O       -0.00993000       1.36555000       7.18320000       0.59238268      -1.07614961      -0.17632891
O        6.02644000       1.52562000       1.82461000      -1.28173502       0.36356401       1.10780586
O        4.55548000       2.81038000       7.19850000       0.88540871       1.85188223      -1.81699053
O        1.06049000       2.87454000       1.61842000      -0.42274628      -0.04875408      -0.59833969
O       -2.15342000       0.01643000       5.76230000      -0.71790494       0.40604843       0.56107321
O        8.07939000       0.11351000       3.20027000       0.85751358      -0.75537139      -0.45119899
O        2.97150000       1.39089000       5.60294000      -1.47487356       0.75189934       0.50195608
O        2.78826000       1.44770000       3.06171000       1.51876529      -0.02060870      -0.71561860
Zn       5.62624000       0.54897000       5.48216000      -0.09310752      -1.25698471       0.66755203
Zn       0.31454000       2.73137000       3.40629000      -0.80856919       0.55398423       0.15495760
Zn       0.88173000       1.46714000       5.36645000      -0.75115382      -0.36352153       0.42305965
Zn       4.91295000       1.51794000       3.50693000       0.97327963       0.38886044      -0.49367411
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.21067565 magmom=27.388244 free_energy=-159.22268616 stress="-0.05158848781523801 -0.0017672359921131612 0.006487435245940645 -0.0017672359921131612 -0.06345265559376212 0.008312769676635143 0.006487435245940645 0.008312769676635143 -0.07075595318161318" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.42637000       2.80705000       7.44071000       0.47966661      -0.30785343       1.92254081
Cr       7.14499000       0.15191000       1.42904000       1.48027101      -0.41343549      -0.19245831
Cr       3.31086000       1.46559000       7.47800000       2.61817502       0.57118202       1.38587745
Cr       2.28985000       1.20807000       1.28300000      -0.33102845       1.02288324       0.11944985
Cr       4.94730000       1.42610000       0.14273000      -1.74643852       0.30427503      -0.91675183
Cr       5.82489000       2.86604000       8.72509000      -2.11751559      -0.36913183       0.21895007
Cr      -1.87180000       1.51953000       4.48898000      -0.60836182      -0.65509226      -0.41984946
Cr       2.91607000       0.05944000       4.37072000       0.10413507      -0.72428644      -0.83804405
O       -2.68332000       1.27996000       8.20865000       1.17886489      -0.01245033      -0.07240013
O        8.34164000       1.49754000       0.55886000      -0.17911286       0.83760251      -0.44398272
O        2.24989000       0.05439000       8.43249000      -0.16006230      -0.13213274      -1.02776583
O        3.48991000       2.77756000       0.66075000      -0.00558386      -0.75980516      -0.95853876
O       -0.13059000       1.29091000       7.22723000       0.71578352       0.34570232      -1.06677031
O        5.83342000       1.72816000       1.83158000       1.26414599      -0.78003966      -0.41353428
O        4.69441000       0.04893000       7.02211000      -0.75915230      -0.30008492       1.42745772
O        0.99574000       2.64445000       1.57651000       0.07967693       0.67375992       0.84425979
O       -2.25870000       2.91089000       5.79574000      -0.71973475       0.88178670      -0.90762037
O        7.99979000       0.05405000       3.15569000       1.10922277      -0.12812408       0.08196929
O        2.88525000       1.52415000       5.61297000      -1.46733475       0.07084845       1.25635497
O        3.08943000       1.48890000       3.07075000      -0.13524926       0.11972410      -0.75921292
Zn       5.49948000       0.59388000       5.45521000       1.21461130      -0.79042900       0.04950617
Zn       0.37866000       2.76068000       3.39055000      -1.03958329       0.25186692       0.46719759
Zn       0.84728000       1.43874000       5.44851000      -0.91332693      -0.15870449      -0.10242081
Zn       5.04957000       1.51067000       3.46192000      -0.06206843       0.45193861       0.34578606
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.2324139 magmom=27.0796339 free_energy=-159.24644078 stress="-0.07752942416422008 -0.004031449239831525 -0.0016037206114747971 -0.004031449239831525 -0.05952435264120913 0.008089383499759531 -0.0016037206114747971 0.008089383499759531 -0.06348337078418564" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.49058000       2.91679000       7.48630000       0.60517897      -2.28034544      -0.01408356
Cr       7.12740000       0.20155000       1.39444000       2.00758363      -0.42863278      -0.74819673
Cr       3.46021000       1.52033000       7.53340000      -0.57140665       2.19678537       0.11460635
Cr       2.25909000       1.10667000       1.35053000       0.73358275       1.06735277      -0.47050732
Cr       4.90726000       1.30546000       0.01704000      -1.04466649       1.01370981      -0.05879915
Cr       5.77127000       2.79517000       8.77086000      -0.26529877       0.35373482       0.67616898
Cr      -1.85512000       1.46421000       4.43766000      -0.87436952       0.16350594       0.27871455
Cr       2.95786000       0.10942000       4.39584000      -0.07723227      -0.15181548      -0.17227756
O       -2.63626000       1.19723000       8.39936000      -0.20203503       0.53105815      -1.30795941
O        8.32377000       1.59291000       0.46128000      -0.02957967       0.18305758       1.38347663
O        2.33672000       0.15614000       8.30050000      -0.23091926      -0.83185082       0.06916835
O        3.46385000       2.64817000       0.55473000      -0.57102184       0.04008059      -0.29154968
O       -0.13285000       1.26822000       7.18598000      -0.69535508       0.67809344      -0.98872502
O        5.86860000       1.74402000       1.65690000       0.40450272      -0.87933801       1.40953101
O        4.73247000       0.19059000       7.17528000       0.32567351      -1.19950960      -1.68454900
O        0.94656000       2.56492000       1.56816000       0.42937704       0.30740604       2.14390874
O       -2.35406000       0.01743000       5.69401000       0.05130966      -0.14796582       1.10019400
O        8.08983000       2.93615000       3.14935000       0.46775840       0.42419231      -1.22290117
O        2.60844000       1.65165000       5.78585000       0.99308260      -0.52696034      -0.61167408
O        3.27022000       1.51236000       2.98928000      -0.87356226      -0.03436878       0.98820650
Zn       5.44034000       0.58575000       5.41943000       1.26492595      -1.29134239       1.01326882
Zn       0.38939000       2.80253000       3.42181000      -0.88840106       0.06318641       0.22835395
Zn       0.76061000       1.40199000       5.50248000      -0.97730285      -0.12048425      -0.93037416
Zn       5.18084000       1.53659000       3.44731000       0.01817550       0.87045049      -0.90400103
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.19764346 magmom=27.047656 free_energy=-159.21067112 stress="-0.07722337540303222 -0.0027342922079418228 0.00928958672020088 -0.0027342922079418228 -0.06339038412586978 0.0039717729976752394 0.00928958672020088 0.0039717729976752394 -0.05641519942094015" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.51784000       2.89781000       7.50914000      -0.64265430      -1.71904138      -0.85406962
Cr       7.22326000       0.20485000       1.34082000       0.42936405      -1.45602701      -0.84566229
Cr       3.57457000       1.67540000       7.57419000      -3.12747073      -1.37038531      -1.09525340
Cr       2.26159000       1.08608000       1.41199000       0.38206510       1.00319321      -1.07766399
Cr       0.74881000       1.25334000       8.74111000       1.78230812       0.61206729       1.14188106
Cr       9.78187000       2.75122000       0.01636000       3.00056020       1.62346161       0.83472910
Cr      -1.91114000       1.42027000       4.38627000      -0.43063682       1.24362217       0.02480211
Cr       2.99042000       0.15101000       4.40583000      -0.73909393      -1.17494105       1.59088138
O       -2.69335000       1.18537000       8.39227000      -0.09241253       0.27157491      -0.09648648
O        8.34566000       1.70613000       0.57265000      -0.81669114      -1.49846641       0.54849516
O        2.32286000       0.15382000       8.20822000       0.75518947       0.23973475       0.53492052
O        3.41393000       2.54429000       0.38332000      -0.62871250       1.06015736       2.17296172
O       -0.26108000       1.35550000       7.12039000      -0.64353902      -0.11401169      -0.94552026
O        5.98678000       1.59622000       1.56171000      -1.30764120       1.02789843       1.54503808
O        4.79415000       0.12793000       7.21457000       0.30055195       1.00379650      -1.49774101
O        0.97848000       2.56281000       1.76963000       0.61129672      -0.07603980      -0.52408005
O       -2.33913000       0.06066000       5.72740000      -0.33167446      -0.78913307      -0.12959212
O        8.23190000       2.94777000       3.02217000      -0.41071154       0.01351620       0.44147167
O        2.58079000       1.65395000       5.82047000       0.83269304      -0.25941088      -0.68996802
O        3.21368000       1.50962000       3.10375000       0.40157647       0.78192077      -0.89393543
Zn       5.44827000       0.50872000       5.40451000       1.21451371      -1.08561396       0.70498134
Zn       0.36140000       2.85150000       3.49861000      -0.79493682       0.05450219       0.78139625
Zn       0.62279000       1.35866000       5.47994000       0.93912474       0.07474383      -0.85923234
Zn       5.31342000       1.61028000       3.41415000      -0.68306859       0.53288135      -0.81235337
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.8615393 magmom=27.0043511 free_energy=-158.87559663 stress="-0.06491524841878407 -0.00025014244047568616 0.01633110979171267 -0.00025014244047568616 -0.07619152061964729 -0.01437891889128732 0.01633110979171267 -0.01437891889128732 -0.0460519438319843" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.59708000       2.78436000       7.47246000      -1.58511245       0.73690232       1.18140614
Cr       7.33139000       0.12887000       1.27301000      -3.27807105      -0.33477901       1.07075914
Cr       3.52303000       1.78021000       7.52074000       0.54730676      -2.11002354      -0.31018671
Cr       2.28617000       1.13900000       1.44458000       1.25701645       0.54763897      -0.59083766
Cr       0.71867000       1.25270000       8.66098000       0.73982185       1.08895803       1.78790764
Cr       0.02970000       2.78506000       0.17735000      -0.75256090       0.43346469      -1.06014734
Cr       7.85230000       1.43629000       4.32857000       0.06820665       0.91145584       0.51426446
Cr       2.98309000       0.14287000       4.48587000       0.08306964      -0.77379638      -1.02341811
O       -2.83646000       1.22294000       8.37049000       1.72739047       0.14747035      -0.17958822
O        8.39244000       1.60102000       0.72466000       1.38694234       0.01843010      -1.84774334
O        2.37229000       0.22403000       8.23556000       0.45288721       0.07924330      -0.25768561
O        3.34479000       2.61637000       0.51079000       0.15640037      -0.10475720      -0.21814387
O       -0.46387000       1.36499000       7.05514000       1.80963858      -1.36466283      -0.66134202
O        5.91874000       1.54373000       1.59144000       0.79202998       0.28780615      -0.74228074
O        4.89761000       0.15238000       7.16494000      -0.94529387       0.52447644       0.96782170
O        1.10524000       2.57710000       1.81168000      -1.29073521       0.86131590       1.35387990
O       -2.29970000       2.93315000       5.70314000      -0.67744629      -0.16716287      -0.95182324
O        8.24269000       0.04042000       2.99936000      -0.35429361      -0.57996494       0.53844299
O        2.81716000       1.59541000       5.72454000      -0.94042186       0.50263041       1.38692172
O        3.14891000       1.58125000       3.16592000       0.66427778      -0.25289875      -0.56170415
Zn       5.51653000       0.36189000       5.39674000       0.85292686      -0.41023358      -0.37223613
Zn       0.29784000       2.90631000       3.63431000      -0.09398802      -0.71561736      -1.92632713
Zn       0.50392000       1.31583000       5.38437000       1.12296001       0.65015630       1.19809851
Zn       5.43094000       1.72576000       3.35998000      -1.74295171       0.02394766       0.70396208
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.85675245 magmom=26.6458847 free_energy=-157.86620742 stress="-0.05372181915688082 -0.02028099102692886 0.006066008730764773 -0.02028099102692886 -0.07615092984509989 -0.018656967722493933 0.006066008730764773 -0.018656967722493933 -0.07471887442735552" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.75446000       2.69314000       7.45531000       2.71855023       0.65200822      -0.39897464
Cr       7.29130000       0.02626000       1.26776000      -0.11978780       0.68100780      -0.77503258
Cr       3.50009000       1.76558000       7.44511000       2.39216040      -0.42447842       2.92262062
Cr       2.35982000       1.24454000       1.47384000      -0.19299258       0.60950202       0.19242610
Cr       0.74308000       1.31341000       8.68262000       0.12344739       0.54956306       0.34821854
Cr       0.12055000       2.85026000       0.27093000      -2.26240568       0.61020169      -1.83692212
Cr       7.76032000       1.49401000       4.28916000       0.72748518      -1.59609015       0.07405512
Cr       2.97418000       0.09686000       4.52459000       0.32087525       0.34355346      -1.62394796
O       -2.75224000       1.31081000       8.38410000       0.03944087      -0.53308068       0.62535637
O        8.65131000       1.46241000       0.57811000      -1.47696439       0.45716428       1.31975840
O        2.43812000       0.32541000       8.23252000      -0.50313832      -1.24632476      -0.50856705
O        3.37436000       2.69777000       0.59671000      -0.03444459      -0.17241634      -0.74023356
O       -0.38968000       1.16307000       7.04599000      -0.46762077       0.31061635       0.03216822
O        5.93611000       1.54895000       1.43119000       0.64997002       0.13823164       1.95130393
O        4.83600000       0.25359000       7.33681000       0.86266275      -0.52741265      -2.10404668
O        1.06222000       2.72777000       1.93381000       0.41573021       0.00575325       0.28197405
O       -2.32665000       2.84038000       5.55276000      -0.17267982       1.52262412       2.19030731
O        8.08699000       0.00658000       3.08240000       0.17688343      -0.10022228      -1.48381256
O        2.93286000       1.59573000       5.74686000      -1.64112816      -0.28873992      -0.77002448
O        3.17436000       1.58679000       3.17240000       0.82099887      -0.50314229       0.21523925
Zn       5.61761000       0.18645000       5.36210000      -1.02917940       0.17412315       0.89254856
Zn       0.22572000       2.92410000       3.69176000      -0.21424815      -1.12241950      -2.80800795
Zn       0.44294000       1.30845000       5.33124000       0.95732235       1.03361265       2.57429451
Zn       5.47431000       1.84691000       3.34510000      -2.09093726      -0.57363471      -0.57070141
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.48814628 magmom=26.8550256 free_energy=-158.49863012 stress="-0.055927057040227164 -0.019699725848102954 0.008963381298641904 -0.019699725848102954 -0.06878793582381053 0.008469842403033024 0.008963381298641904 0.008469842403033024 -0.06600951082234142" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.76514000       2.64257000       7.42392000       3.43466034       0.49686768       1.94587257
Cr       7.23267000       2.92543000       1.23705000       0.79386835       1.69363964      -1.90732269
Cr       3.61837000       1.70134000       7.48786000      -0.96058104      -0.61733133      -0.31284329
Cr       2.42354000       1.39790000       1.53181000      -0.21278715      -0.09495239      -0.92698502
Cr       0.78171000       1.40310000       8.74150000       0.38253973      -0.20219928      -0.59479050
Cr       0.08408000       2.94729000       0.25683000      -0.06814606      -0.44465882      -0.94289657
Cr       7.71775000       1.48907000       4.26468000       0.60434430      -0.86106436       1.14031849
Cr       2.98909000       0.05869000       4.47427000       0.08365705      -0.11942544       0.20951459
O       -2.64168000       1.32173000       8.53439000      -1.18529407      -0.28837566       0.04537144
O        8.67386000       1.44219000       0.61574000      -1.83347179       1.03793297       0.29104074
O        2.37837000       0.24436000       8.13944000       0.61751627      -0.69833511       0.57573117
O        3.48275000       2.74968000       0.51307000      -0.64855414       0.17614841       1.02693485
O       -0.33895000       1.02873000       7.16723000      -0.36428609       1.12023773      -1.50731432
O        6.01911000       1.53724000       1.46711000      -0.90446471      -0.74051446       1.56075424
O        4.86045000       0.22981000       7.19575000       1.26063763      -0.62630736      -0.36898357
O        1.09724000       2.90450000       1.97543000       0.42494495      -0.50744755      -0.47563159
O       -2.32853000       0.00061000       5.68385000       0.00780389      -0.02309395      -1.37044555
O        7.90015000       2.90324000       2.97578000       1.23458082       0.68114514       0.78993046
O        2.77694000       1.57450000       5.71698000      -0.79651689      -0.32083246       1.14159363
O        3.32770000       1.48755000       3.22265000       0.52468783       0.69806720      -1.15310804
Zn       5.66131000       0.01344000       5.35758000      -1.39037525       0.66978774       0.69497840
Zn       0.13645000       2.88272000       3.61630000      -0.20680248      -0.18611805      -0.72346292
Zn       0.43564000       1.35579000       5.39880000       0.88772699       0.12310366       1.33318591
Zn       5.41290000       1.94125000       3.32285000      -1.68568848      -0.96627395      -0.47144241
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.38958482 magmom=27.3732167 free_energy=-158.39845911 stress="-0.06982376527510493 0.00112624700458992 0.017074345159487175 0.00112624700458992 -0.06729924942741994 0.005428227585581306 0.017074345159487175 0.005428227585581306 -0.05621602777790328" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.58065000       2.62871000       7.47590000      -0.21781706       1.13103578       1.55876462
Cr       7.20695000       2.95102000       1.13914000      -1.26031550       0.68327206       2.26138976
Cr       3.72324000       1.58877000       7.50867000      -2.27676273      -0.84319146      -1.39634347
Cr       2.45886000       1.55902000       1.56037000      -0.50143626      -1.37826774      -2.05963806
Cr       0.83936000       1.47371000       8.77919000       0.78550471      -0.98174194      -0.35489976
Cr       0.01702000       0.07008000       0.18726000       0.35152096      -1.20936255       0.32076536
Cr       7.71720000       1.44400000       4.28482000       0.31340897       1.15408146       0.36997740
Cr       3.01314000       0.01402000       4.44229000      -0.83362122      -0.00940309       1.09879762
O       -2.70466000       1.33556000       8.66731000       1.31247863       1.23774683      -2.17271311
O        8.42334000       1.57013000       0.68441000       1.04654209      -0.62925822      -1.56858804
O        2.34391000       0.02833000       8.16624000       0.62423672       0.35036948       0.23127302
O        3.59217000       2.81105000       0.53081000      -0.77637081       0.44821012       0.41720978
O       -0.33817000       1.13681000       7.18144000       0.40727139       0.42887342      -0.25456624
O        5.95099000       1.42747000       1.63806000       0.25737281       0.67513946      -1.01401149
O        5.01207000       0.08496000       7.09021000      -0.81350890       0.47661732       1.73919382
O        1.22633000       0.03394000       1.85296000      -1.27248326      -0.16663488       1.90770790
O       -2.27061000       0.10556000       5.67622000      -0.37406271      -1.57392100       0.40895963
O        7.87725000       2.93827000       2.98963000       0.93018839      -0.14009633      -0.28910164
O        2.52707000       1.50199000       5.76636000       0.84869208       0.01264727      -0.09589910
O        3.48164000       1.47201000       3.14676000      -1.34013730       0.00121514       0.31119833
Zn       5.63313000       2.82357000       5.36870000       0.42086093       0.53316637      -0.16428756
Zn       0.03165000       2.82292000       3.49765000       0.62365835       0.23238805      -0.06572399
Zn       0.47951000       1.42003000       5.52176000       1.07667817      -0.03969361      -1.34161903
Zn       5.27416000       1.99252000       3.29467000       0.66810156      -0.39319195       0.15215425
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.49310203 magmom=27.347438 free_energy=-158.50513345 stress="-0.08052281537199173 0.008717969091962922 0.002203449890710077 0.008717969091962922 -0.0743953158612961 0.0002015197112530479 0.002203449890710077 0.0002015197112530479 -0.07700672841449567" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.41718000       2.69712000       7.59318000      -1.61891835       3.18161549      -0.68199242
Cr       7.14862000       0.04903000       1.17001000       1.56440584      -0.97465328       1.37669054
Cr       3.69529000       1.44662000       7.43313000      -1.83985183       0.35588769       0.37636236
Cr       2.44010000       1.63444000       1.49747000      -1.35390718      -1.52783669      -1.33372955
Cr       0.92233000       1.48059000       8.79923000      -0.86012285      -0.88895974      -1.36791303
Cr      -0.00114000       0.09081000       0.13950000       2.07101709      -0.15431092       2.15560098
Cr       7.73349000       1.45392000       4.33120000       0.09000563      -0.28062358       0.60048789
Cr       2.99425000       2.93091000       4.48670000      -0.76529736       0.32451382      -0.01807159
O       -2.66869000       1.56269000       8.47711000       0.23625681      -0.97566844       0.40534126
O        8.40341000       1.55866000       0.47089000       0.02909835      -0.63551776       1.11394196
O        2.35172000       2.83798000       8.24545000      -0.04960366       0.98702948      -1.26838589
O        3.65171000       2.91171000       0.57775000      -0.87063219       0.57526520       0.19843366
O       -0.25305000       1.31198000       7.23144000       1.00741511      -0.96664429      -0.81987381
O        5.89700000       1.44701000       1.55168000       0.71319109       0.95024281       2.39395761
O        4.98882000       2.95834000       7.35978000      -0.72508576      -0.28138927      -4.15884626
O        1.14844000       0.08493000       1.91590000      -0.19737841       0.46871514      -0.45143313
O       -2.23849000       2.89684000       5.66521000      -0.23805584       0.05416308       1.32188791
O        7.96744000       0.00283000       3.02153000      -0.56761937      -0.16798741      -1.18345149
O        2.55909000       1.43868000       5.76256000       0.73001334       0.05202618       0.48029177
O        3.29128000       1.47899000       3.15297000       0.31022094      -0.12675223       0.53100240
Zn       5.60703000       2.72234000       5.36853000       0.51828100       0.92536647       1.57816182
Zn      -0.02784000       2.77869000       3.40471000       1.34459958       0.16870595       1.05230701
Zn       0.57010000       1.47642000       5.55126000       0.30140699      -0.04175999      -1.75699639
Zn       5.17877000       2.00838000       3.29016000       0.17056105      -1.02142768      -0.54377360
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.8122105 magmom=27.1045612 free_energy=-158.82568567 stress="-0.05631819837375073 -0.005718587876675625 -0.003113946967662556 -0.005718587876675625 -0.06635467470304009 -0.0006326135688423098 -0.003113946967662556 -0.0006326135688423098 -0.08402742948700505" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.34322000       2.91767000       7.64731000      -0.75281707       0.08605594      -1.60488431
Cr       7.16914000       0.06520000       1.28700000       1.00279222       0.12690010      -2.45438304
Cr       3.58201000       1.33446000       7.37181000       0.93337713       0.76360996       3.72892456
Cr       2.34583000       1.61895000       1.39269000       0.25855644      -0.11653458       0.91811892
Cr       0.96681000       1.44039000       8.78091000       0.13775221       0.38244034       1.11213328
Cr       0.06829000       0.08808000       0.15222000      -0.94325294      -0.52099955      -1.84700618
Cr       7.75684000       1.45547000       4.40132000       0.03542481      -1.54660070       0.02179799
Cr       2.92537000       2.90191000       4.54332000      -0.20027844       0.35273761      -1.41680205
O       -2.64908000       1.64670000       8.38774000       0.85845813      -0.96486181       0.44198942
O        8.49984000       1.42289000       0.41508000      -1.20411494       0.51679513       1.33715911
O        2.29119000       2.85749000       8.17674000       0.87145381       0.11439942      -0.00725854
O        3.62078000       0.10545000       0.60730000      -0.77347459      -0.22590876       0.39487300
O       -0.06082000       1.36801000       7.23124000      -1.05041737       0.81335294      -1.74443924
O        5.94686000       1.60820000       1.64932000      -0.06241104      -1.02809458       0.18403791
O        4.87313000       2.85003000       7.16850000       0.02300739      -0.12913567      -0.28754395
O        1.05089000       0.20249000       1.81613000       0.18427179      -0.53015064       0.34484785
O       -2.22460000       2.73623000       5.82429000      -0.18479605       1.63739437       0.10674067
O        7.91737000       2.95549000       2.95918000       0.98054645       0.00960579       2.15165388
O        2.80455000       1.40202000       5.75511000      -1.82990949       0.35704020      -0.51528065
O        3.03528000       1.46510000       3.25256000       0.88857153      -0.12587398      -1.55291796
Zn       5.59232000       2.67511000       5.42476000       0.74982166       0.56454668       0.14990573
Zn      -0.01687000       2.74743000       3.38811000       0.95449237       0.42975834       0.85064065
Zn       0.67462000       1.52592000       5.46271000      -0.09559714      -0.21368797      -0.98553033
Zn       5.11189000       1.97492000       3.28503000      -0.78145684      -0.75278857       0.67322328
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.29066477 magmom=27.2628637 free_energy=-159.30414747 stress="-0.06353319726958284 -0.009105303685380053 0.005348365472791201 -0.009105303685380053 -0.07540053619037305 0.0038199750080886966 0.005348365472791201 0.0038199750080886966 -0.06318369818020003" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.31550000       0.17506000       7.59218000      -0.22026064      -1.48258328      -0.18558176
Cr       7.26064000       0.07018000       1.32039000      -0.11667835      -0.88368797       0.44816105
Cr       3.52334000       1.28152000       7.47002000       0.22861132       1.26620684       0.53246172
Cr       2.26931000       1.59420000       1.35482000       0.89907366       0.82065256       0.62900994
Cr       0.99008000       1.42102000       8.79934000      -1.02867846       1.05305445       0.38088649
Cr       0.08410000       0.05465000       0.06476000      -1.57046707      -0.66894744      -2.08902738
Cr       7.78002000       1.39108000       4.48675000      -0.05853724       0.54213883       1.40806777
Cr       2.84700000       2.89157000       4.50939000       0.36631064       0.61333097      -2.08512350
O       -2.56743000       1.56261000       8.42295000       0.29843633       0.77996641      -1.46593082
O        8.48790000       1.37690000       0.58705000      -0.33775452       0.97289129      -0.38099411
O        2.29980000       2.90681000       8.16757000       0.74272017      -1.29121135       0.82884046
O        3.50224000       0.20937000       0.64784000       0.19377744      -0.57690639      -0.26900824
O       -0.02523000       1.55158000       7.09569000      -0.53931848       0.58943529       0.10747554
O        6.00345000       1.59125000       1.69468000      -0.27891760      -0.73800816       0.13878362
O        4.70270000       2.74961000       7.05704000       1.18091976       0.52375368       1.39155378
O        1.00395000       0.19375000       1.69582000      -0.19599283      -1.02857783       1.98577456
O       -2.20420000       2.86951000       5.90349000      -0.78518501       0.35228680      -1.06979410
O        7.90965000       2.93775000       3.20572000       0.54603877      -0.64334717      -1.41022868
O        2.82712000       1.41296000       5.70331000      -1.05773868      -0.20958430       1.30033367
O        2.91721000       1.44471000       3.15048000       1.36429817       0.08396298       0.29970847
Zn       5.62101000       2.66158000       5.45742000       0.66102733       0.47453278      -0.61481329
Zn       0.04333000       2.73949000       3.43366000       0.50726889       0.84289652      -0.40694689
Zn       0.76911000       1.56074000       5.30872000      -0.53119056      -0.63259920       0.55111080
Zn       5.01475000       1.90178000       3.32241000      -0.26776304      -0.75965627      -0.02471911
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.82245958 magmom=26.9228102 free_energy=-158.83840537 stress="-0.07126508919658804 0.015202894701982161 -0.0065006767635889355 0.015202894701982161 -0.07732084179217602 0.014060180730106932 -0.0065006767635889355 0.014060180730106932 -0.05797563496065715" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.30737000       0.29979000       7.49271000      -0.01466064      -1.10991440       1.12993155
Cr       7.34556000       0.02419000       1.38406000      -1.20178502      -1.10164555       1.04231117
Cr       3.48792000       1.30033000       7.59834000      -0.16106622       0.61143741      -0.41993024
Cr       2.23964000       1.59991000       1.36538000      -0.03018721      -0.69673298      -1.48739864
Cr       0.95876000       1.46179000       8.83481000      -1.42258414       0.38845857      -0.04961846
Cr       5.82901000       2.94953000       8.74412000       1.59392300       0.33473549       2.79421802
Cr      -2.06221000       1.36215000       4.61194000       0.50929022       2.87907639      -2.66743687
Cr       2.79835000       2.91019000       4.37068000       0.70633465       0.35806818       1.45497494
O       -2.53606000       1.59323000       8.29247000      -0.58871205       0.87815462       0.08705746
O        8.49775000       1.48668000       0.65598000      -0.02008319      -0.76261471      -0.46824568
O        2.34847000       2.79280000       8.36446000       0.70002082       0.52783102      -0.34285924
O        3.47661000       0.21146000       0.59972000       0.01329726      -0.33678224      -0.02508261
O       -0.07929000       1.80775000       7.09637000       0.49980000      -0.93850623      -0.65528772
O        5.99979000       1.42829000       1.65186000       0.03427791       0.47627048       1.91544722
O        4.72160000       2.76696000       7.28984000      -0.01173074       0.13149080      -3.52708661
O        0.92923000       0.01535000       1.74713000       0.41190046       1.00678126      -0.54943419
O       -2.23329000       0.08594000       5.84262000      -0.88665244      -2.89590589       1.96823926
O        7.95531000       2.85380000       3.30733000       0.49625301       0.30145968      -1.36465380
O        2.69773000       1.39552000       5.77922000       0.07596762       0.07972590      -0.20803382
O        2.99289000       1.44485000       3.09484000       0.55938325       0.02595776       0.01073534
Zn       5.68253000       2.67381000       5.43336000      -0.95741350       0.63620154       0.40825835
Zn       0.12175000       2.77684000       3.47803000      -0.87176346       1.06513871      -1.05661807
Zn       0.83037000       1.55957000       5.17439000      -1.00032171      -0.99595084       2.57394086
Zn       4.90817000       1.79039000       3.38154000       1.56651212      -0.86273497      -0.56342821
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.90215673 magmom=27.1061771 free_energy=-158.91417934 stress="-0.07584410703067476 0.019944086029694236 -0.009359693248121576 0.019944086029694236 -0.056798749581404455 -0.011082570660114829 -0.009359693248121576 -0.011082570660114829 -0.04835496428684376" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.30109000       0.35211000       7.43996000      -0.51062206      -0.79620965       1.76491585
Cr       7.34937000       2.86992000       1.51314000      -1.78280499      -0.10587586      -1.51249793
Cr       3.45314000       1.35865000       7.67119000       1.22249685      -0.07827442      -1.94443051
Cr       2.21445000       1.56473000       1.31646000       0.54419001      -0.58853870      -1.59560589
Cr       4.92096000       1.53983000       0.02775000       0.88192693      -0.04191922       0.94098794
Cr       5.82616000       2.89607000       8.71683000      -0.80364349       1.75004840       0.68153659
Cr      -2.01707000       1.44704000       4.62112000       0.10531462      -1.20295525      -1.18932361
Cr       2.80228000       2.94781000       4.30507000       0.52813435      -0.38356186       2.59129499
O       -2.65758000       1.74445000       8.19823000       1.77208207      -1.67100331       0.36507999
O        8.55862000       1.47754000       0.57536000      -0.34880687      -1.12912914       0.13265135
O        2.41495000       2.77672000       8.54635000       0.04237241       0.93376470      -1.03504744
O        3.52014000       0.15611000       0.50856000      -1.12461864       0.46496702       0.65365569
O       -0.05172000       1.85786000       7.12832000       0.16994338      -0.79884165      -1.17166559
O        5.97613000       1.33542000       1.82260000       0.37130238       0.34706525       0.08793445
O        4.79975000       2.85406000       7.04981000      -1.50491381      -0.04491387       1.24595818
O        0.94429000       0.01296000       1.61558000       0.03420808       0.97871305       1.05915218
O       -2.30194000       2.87517000       5.93172000      -0.02612211       0.97507626      -1.55390676
O        8.04933000       2.85137000       3.21925000       0.97472817       0.68987495       1.70543425
O        2.64230000       1.37948000       5.81897000       0.19436106       0.29512213      -0.67239618
O        3.04441000       1.45404000       3.05721000      -0.59189974       0.22177752      -0.88388018
Zn       5.69319000       2.71875000       5.40764000      -1.10137804       0.42158032      -0.70346398
Zn       0.16454000       2.87400000       3.47982000      -0.42960054       0.56695741      -1.37382698
Zn       0.83201000       1.50400000       5.15693000      -0.85603140      -0.29404029       2.30414196
Zn       4.89021000       1.63488000       3.43248000       2.23938138      -0.50968380       0.10330164
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.99884656 magmom=26.8557973 free_energy=-159.01140206 stress="-0.07168534854331586 -0.00019326580851328825 0.001502634877294547 -0.00019326580851328825 -0.07768759863556736 -0.02295994575281722 0.001502634877294547 -0.02295994575281722 -0.046601407011368626" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.31931000       0.33564000       7.44828000       0.08522820      -2.34624565      -0.23482288
Cr       7.24493000       2.72782000       1.61026000       1.18514291       1.59153241      -1.76242813
Cr       3.48134000       1.42855000       7.61599000      -1.19771687       0.30089052      -0.74030674
Cr       2.21251000       1.49957000       1.18225000       0.75899510       2.24996690       0.69702258
Cr       4.86257000       1.64110000       0.13444000       2.21512860      -0.59808555      -0.06707706
Cr       5.80386000       2.91755000       8.76320000      -0.47875744      -0.10626970      -1.54603177
Cr      -1.95834000       1.49281000       4.54501000      -0.02533001      -1.22118768       0.18781533
Cr       2.85412000       0.01329000       4.36886000       0.13509532      -0.80621359      -0.44516310
O       -2.56788000       1.66232000       8.21216000      -0.15748923       0.13595223      -0.64107373
O        8.58195000       1.28882000       0.46251000      -1.16832683       1.09148918       1.41331284
O        2.39153000       2.93531000       8.57073000      -0.44196709      -0.93847841      -0.31715118
O        3.49126000       0.17194000       0.48000000      -0.45664710       0.32200593       0.29729273
O        0.02589000       1.71301000       7.12671000      -0.67582946       0.52925925      -0.55313421
O        6.02674000       1.30511000       1.93316000      -0.63724396      -0.48976985      -0.40208635
O        4.56162000       2.94265000       6.99027000       1.90361112      -0.76222991       0.47309086
O        0.99197000       0.15904000       1.54149000      -0.78658438      -1.65332355       1.58111395
O       -2.26436000       2.86177000       5.79366000      -0.41163257       1.90744087       0.95663188
O        8.20455000       0.02382000       3.32864000      -1.21863727      -0.57695000      -2.10089814
O        2.69438000       1.42015000       5.71533000      -0.27099278       0.72758892       0.37936697
O        2.90657000       1.48887000       2.94610000       1.40005289       0.02492010       1.59575273
Zn       5.64455000       2.79832000       5.32607000      -0.57039946       0.43861910       0.60705632
Zn       0.20608000       0.06236000       3.42415000       1.43063889      -0.21581897      -0.61479363
Zn       0.77310000       1.41793000       5.25443000      -0.24548521       0.56919962       1.22922049
Zn       4.98328000       1.42129000       3.51790000      -0.37085335      -0.17429218       0.00729024
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.69034668 magmom=26.8142594 free_energy=-158.70575194 stress="-0.054936479310284045 -0.00238372627612867 -0.009345374196337793 -0.00238372627612867 -0.08134075820238058 0.004698396613877241 -0.009345374196337793 0.004698396613877241 -0.06619361564959368" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.32298000       0.18963000       7.42649000       0.39221787      -0.91798081       0.67376536
Cr       7.18088000       2.67857000       1.62066000       1.45606922       1.37468680      -3.56523718
Cr       3.44636000       1.49742000       7.50210000      -1.36090533      -0.80217134       1.63122767
Cr       2.24379000       1.53823000       1.12769000      -0.38874811       0.72447411       2.68875877
Cr       4.91091000       1.70496000       0.21654000       0.29485500      -1.74708674      -1.24419351
Cr       5.74060000       2.94872000       8.75676000       0.38848851      -0.51359390       0.07655870
Cr      -1.90545000       1.49594000       4.47991000      -0.06854719       2.02537219      -0.40161628
Cr       2.91059000       0.00743000       4.40966000      -0.49722900       0.85096894      -1.15407330
O       -2.51979000       1.57016000       8.15383000      -0.88944849       0.88546940      -0.12557593
O        8.48486000       1.29297000       0.51195000      -1.30067975       0.94472498       0.79961527
O        2.21920000       0.00497000       8.52972000       0.98146453      -0.20772952      -0.85237415
O        3.50312000       0.19427000       0.48364000      -0.25815312      -0.41423726       0.41325926
O       -0.00586000       1.64079000       7.19392000      -0.15959315       0.32093068      -0.55110517
O        5.97900000       1.23283000       1.86061000      -1.24447683       0.03623994       1.27191966
O        4.61306000       2.93115000       7.16234000       1.38727910       0.33880119      -2.10194875
O        0.94680000       0.06738000       1.58532000       0.93220778       0.03695820      -0.36286384
O       -2.19239000       0.16353000       5.74744000      -1.00881121      -1.93636334       0.35323091
O        8.11948000       0.04457000       3.17501000       0.97539265      -0.44429135       0.60263535
O        2.75643000       1.54766000       5.65809000      -0.74506974      -0.90463531       1.57930494
O        2.93716000       1.52185000       3.06900000       0.87710117      -0.40360658      -0.82849453
Zn       5.57851000       2.88864000       5.25477000       0.80075329      -0.95492941       2.88655420
Zn       0.30598000       0.19690000       3.35934000      -0.22769770      -0.44131269       0.54757013
Zn       0.69207000       1.35988000       5.39477000       0.39583593       0.60437656      -0.01548561
Zn       5.06186000       1.21156000       3.60846000      -0.73230543       1.54493526      -2.32143196
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.76084029 magmom=26.8919276 free_energy=-158.77188174 stress="-0.044974155972904335 0.012398238990705912 -0.0017970834567304654 0.012398238990705912 -0.058086458285435995 0.010480014595154926 -0.0017970834567304654 0.010480014595154926 -0.07314969800987375" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.31359000       0.02431000       7.42403000      -2.19483421       1.79872692       1.27726751
Cr       7.18041000       2.72850000       1.47764000      -0.36183215       1.84131747      -0.36141389
Cr       3.36009000       1.52496000       7.47816000       2.20525892      -0.45349005       1.66553385
Cr       2.27055000       1.60821000       1.22924000       0.61965591      -1.64909915      -0.23776868
Cr       4.96000000       1.65231000       0.20526000      -1.40456331      -1.85394543      -1.41536866
Cr       5.69605000       2.95278000       8.76383000       0.75038697       0.21784886       0.10333441
Cr      -1.87887000       1.57542000       4.42513000      -0.53815960      -0.79776726       0.50634668
Cr       2.92938000       0.02800000       4.38840000      -0.68142573      -0.14621799       0.88734761
O       -2.65341000       1.62279000       8.12640000       0.98005479      -0.32406984       0.75250794
O        8.30670000       1.45776000       0.61148000       0.44292177      -1.41783512      -0.84054168
O        2.17105000       0.00011000       8.38405000       0.87736530       0.56495311      -0.15221431
O        3.53858000       0.11981000       0.53582000      -0.60412523       0.17471677       0.26183080
O       -0.06185000       1.61422000       7.26076000       0.91735757      -1.11499202      -0.72444580
O        5.79453000       1.21680000       1.86736000       1.58542697       0.56921150      -0.02508147
O        4.86554000       2.93529000       7.06698000      -2.59590830       0.09891247      -0.06818650
O        1.00234000       2.94975000       1.50807000      -0.25693477       1.75143983       1.77220402
O       -2.20502000       0.12887000       5.72639000      -0.14661233      -0.63958200      -0.22083300
O        8.13477000       2.94216000       3.11783000       0.74162370       1.07352200      -0.42258446
O        2.70247000       1.54676000       5.76177000      -1.21128602      -0.36734205      -1.44710256
O        3.08154000       1.50182000       3.10606000      -0.08191921       0.16007737      -1.22897118
Zn       5.56126000       2.91507000       5.31772000       1.35300060      -1.22955220       1.91880526
Zn       0.39271000       0.28779000       3.34114000      -0.74588889      -0.54813086       0.34332168
Zn       0.63389000       1.34150000       5.49993000       0.79801584       0.44355881      -0.80267619
Zn       5.09119000       1.10970000       3.59051000      -0.44757860       1.84773885      -1.54131138
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.75575929 magmom=27.1758058 free_energy=-159.7676772 stress="-0.06714448441788173 -0.011860400572136472 0.015835454456532786 -0.011860400572136472 -0.06351228848863752 -0.0035568978700703307 0.015835454456532786 -0.0035568978700703307 -0.059722695074792595" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.39876000       2.90348000       7.47836000      -0.42784728       0.76024776       0.96979571
Cr       7.16054000       2.88688000       1.30872000       1.17829803       0.30565652       1.20879434
Cr       3.37925000       1.52352000       7.51991000       0.36256742      -0.37158821      -1.29141171
Cr       2.32105000       1.59974000       1.34559000      -0.80555428       0.00118884      -1.71263630
Cr       4.93178000       1.47811000       0.10128000      -0.37715658       0.07853044      -0.02440242
Cr       5.70044000       0.00182000       8.77886000       0.68705692       0.64318126       0.80912140
Cr      -1.88944000       1.61757000       4.38402000       0.04718913      -2.44613834      -1.20547395
Cr       2.90161000       0.04604000       4.38753000      -0.20343716      -0.87135687       0.00097770
O       -2.70484000       1.64617000       8.28017000       0.95862622      -0.82380691      -0.53029904
O        8.27492000       1.42257000       0.51109000       0.36083122      -0.16654692       0.00936888
O        2.25737000       0.06773000       8.23325000      -0.59754582      -0.86310271       0.80495478
O        3.50584000       0.03557000       0.60827000      -0.14406751       0.32814783      -0.40161350
O       -0.05824000       1.43938000       7.29561000      -1.29561007       0.31910157      -1.31500342
O        5.91095000       1.35543000       1.75863000       0.48521012       0.44841561       0.80044031
O        4.65080000       0.00957000       7.12844000      -0.03648665       0.09447680      -0.72353311
O        1.02755000       0.18356000       1.58550000      -0.01048950      -0.81326617       0.71790417
O       -2.18619000       2.91453000       5.67292000      -0.58666331       1.90912932       1.70545936
O        8.26223000       0.07916000       3.07860000      -0.52025440       0.22569717      -1.01797482
O        2.51969000       1.47751000       5.68186000       1.10621058       0.64991169       0.87534869
O        3.17797000       1.51133000       3.02033000       0.27185919       0.13508782       1.18120779
Zn       5.61757000       2.86858000       5.46580000       0.33733335      -0.20123009      -0.38826775
Zn       0.44791000       0.35004000       3.36762000      -1.36907191      -0.44090719       0.55019108
Zn       0.60339000       1.34879000       5.54174000       0.11319114       0.27561392      -1.08570613
Zn       5.09734000       1.10959000       3.49705000       0.46581115       0.82355685       0.06275793
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.8576548 magmom=27.0352453 free_energy=-158.87337715 stress="-0.08383630670065012 -0.014912268772259445 0.021191713472292855 -0.014912268772259445 -0.0877569923968772 0.0020743746955566612 0.021191713472292855 0.0020743746955566612 -0.055158704466598096" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.51430000       2.86656000       7.56934000       0.36804386       0.08325128       0.28663894
Cr       7.20622000       0.12052000       1.22387000       1.78966645      -1.05711563       0.83572690
Cr       3.39449000       1.50052000       7.49344000      -1.77983818      -0.00296210      -0.56509526
Cr       2.34451000       1.57849000       1.40006000      -0.48118479       0.55889171      -0.77783333
Cr       0.81675000       1.29014000       8.83611000       0.50296351       2.16277807       0.96593149
Cr       5.75596000       0.04299000       8.82656000      -0.01895200      -0.40818165       0.22442781
Cr      -1.90235000       1.55543000       4.30552000      -0.35614203       0.68477719       0.23246774
Cr       2.84862000       0.02610000       4.38979000       0.45202653       0.24190081       0.71409745
O       -2.69606000       1.54959000       8.40898000       0.30577623      -0.26654595      -0.78066193
O        8.42845000       1.37526000       0.36234000      -0.62231458       1.66437809       1.26604220
O        2.18779000       2.95719000       8.26709000       0.39483373      -0.67025208      -0.32820971
O        3.50812000       0.00275000       0.58694000      -0.41877568      -0.25133371       0.29716169
O       -0.24988000       1.30241000       7.24129000       0.16009867       1.19213153      -1.15731011
O        6.08801000       1.58974000       1.63307000      -2.15553212      -0.73532292       1.18966839
O        4.49819000       0.02779000       7.20873000       3.22545858      -0.69210871      -2.12705299
O        1.01492000       0.25251000       1.66435000       0.21964711      -1.60044763       0.59280707
O       -2.18773000       0.01552000       5.78277000      -0.62976825       0.01223757      -0.92996713
O        8.23535000       0.19982000       2.92737000      -0.17869058      -1.01757004       0.35422474
O        2.57637000       1.51084000       5.67931000      -0.16491206       0.02665322       0.97432388
O        3.23139000       1.54896000       3.11857000      -0.07870539      -0.49502795      -0.62261805
Zn       5.69843000       2.80148000       5.58153000      -0.44982902       0.21101673      -0.95404564
Zn       0.44737000       0.38621000       3.44944000      -1.56794394      -0.75584070      -0.16416452
Zn       0.57085000       1.37700000       5.50766000       0.44359329       0.56611497      -0.07634104
Zn       5.12955000       1.15794000       3.41865000       1.04048065       0.54857789       0.54978141
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.14800137 magmom=27.4249801 free_energy=-158.1578407 stress="-0.06711577660289875 0.008147236029122814 0.02172727965074049 0.008147236029122814 -0.06115530033828341 0.0035960396720326427 0.02172727965074049 0.0035960396720326427 -0.07876864233419228" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.61019000       2.84566000       7.63838000       1.09723371       0.61835465      -2.16511440
Cr       7.33410000       0.25275000       1.21606000      -1.87524064      -1.51900217       0.17402891
Cr       3.34072000       1.47534000       7.42770000       2.94438860      -0.13154780       1.73622835
Cr       2.33643000       1.57421000       1.42161000      -0.40322583      -1.74146989       0.11875949
Cr       0.77853000       1.22541000       8.76620000       0.52770812       2.06896380       0.81112873
Cr       0.00950000       0.07430000       0.03410000      -1.21385379      -0.65913107      -0.71447370
Cr      -1.93060000       1.51590000       4.23416000      -0.81244436       1.43480289       1.48321311
Cr       2.82248000       0.01749000       4.42830000       0.83248485       0.58469322       0.52021490
O       -2.72171000       1.39278000       8.42834000       0.85564480       0.81135407      -0.40293291
O        8.56620000       1.61889000       0.40226000      -1.68973167      -0.26846881       0.72890664
O        2.11209000       2.78058000       8.29429000       1.08768435       0.75791438      -1.11060779
O        3.50019000       2.89310000       0.55451000      -0.69587102       0.18819971       0.26049537
O       -0.41003000       1.35710000       7.11961000       1.05120635      -0.01398778       0.40255817
O        5.94210000       1.68976000       1.63022000       0.50326081      -0.69961250       0.10561532
O        4.83023000       2.91561000       7.07860000      -2.35637705       0.45985460       2.53717522
O        1.02415000       0.01971000       1.71385000       0.27630233       0.72195182       1.35361960
O       -2.22922000       0.10037000       5.73412000       0.40453683      -0.70315332      -0.46199536
O        8.10500000       0.13320000       2.92913000       1.09444248      -0.76520516       0.54132438
O        2.67000000       1.55487000       5.75612000      -1.84487299      -0.72378038      -1.53328982
O        3.18859000       1.51125000       3.17449000       0.14128983      -0.18496861      -0.90882853
Zn       5.76482000       2.73991000       5.61476000       0.43818859      -0.12313639      -3.43008483
Zn       0.37854000       0.37561000       3.53977000      -0.89931403      -1.41697505      -1.72255117
Zn       0.54745000       1.44144000       5.45103000       0.45258251       0.95684610       1.04327442
Zn       5.21798000       1.23551000       3.38578000       0.08397722       0.34750368       0.63333591
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.22731064 magmom=27.0676391 free_energy=-158.23989464 stress="-0.06358299285326834 0.013439945802759276 0.015095300765232588 0.013439945802759276 -0.07692272964166824 0.002515271242684707 0.015095300765232588 0.002515271242684707 -0.06574321212938773" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.64391000       2.86417000       7.57324000       2.12726723       0.55998629      -1.35467631
Cr       7.37692000       0.30802000       1.25472000      -2.88797957      -1.34442135       0.79000426
Cr       3.42893000       1.44366000       7.42262000       0.66897991      -0.03069497       0.32499127
Cr       2.30176000       1.46867000       1.45336000       0.01673373      -1.66455761      -0.80416555
Cr       0.77733000       1.29798000       8.74350000       0.29033010       0.61268384       0.59446270
Cr       0.01823000       0.06890000       0.07796000       0.12878532      -0.20583975       1.41439311
Cr       7.86065000       1.53322000       4.23738000       0.07879366      -1.41690912       1.56368991
Cr       2.84861000       0.03730000       4.49025000       0.72616617      -1.36768433      -2.00657506
O       -2.66402000       1.37996000       8.39923000      -0.23698744       0.23149862      -0.14396792
O        8.43730000       1.80959000       0.59032000      -0.07949499      -1.63342968      -0.11984424
O        2.16583000       2.76572000       8.13866000       0.19292952       1.57916497       0.02299637
O        3.41445000       2.80617000       0.51090000       0.08791456       0.70543003       0.16413486
O       -0.36558000       1.43251000       7.14843000       0.14666804      -0.72000333      -0.66397317
O        5.85932000       1.58902000       1.56416000       1.16584599       0.16250094       0.62454458
O        4.83607000       2.93895000       7.32033000      -0.67803065       0.20502837      -3.13176890
O        1.05492000       2.83038000       1.88410000      -0.37180282       1.33226793      -0.57802622
O       -2.14365000       0.05182000       5.55489000      -0.13053709      -0.24478540       1.94077321
O        8.08005000       2.93457000       3.06069000       0.60546441       1.99255190      -2.16751417
O        2.52740000       1.47041000       5.66123000       0.26881442       0.63732690       2.28388625
O        3.10636000       1.44126000       3.13461000       1.36802721       0.55919668       0.85311803
Zn       5.83219000       2.66854000       5.48961000      -1.75227596       0.51425419       0.00879637
Zn       0.25433000       0.28274000       3.56969000      -0.36858172      -0.93804058      -0.66934189
Zn       0.54005000       1.57197000       5.42576000      -0.11182507       0.36943333       0.76501808
Zn       5.32999000       1.34387000       3.40027000      -1.25520498       0.10504213       0.28904442
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.14680615 magmom=26.863528 free_energy=-158.15977487 stress="-0.06924321733930024 0.009252196023555908 -0.000612493514922222 0.009252196023555908 -0.07460795507695878 -0.006349216445887612 -0.000612493514922222 -0.006349216445887612 -0.05472918150323318" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.55530000       2.91739000       7.41947000       0.80059038      -0.39472516       3.20559267
Cr       7.25934000       0.26881000       1.34562000      -0.57142108      -3.13159781      -1.98013084
Cr       3.56083000       1.42842000       7.44166000      -2.51342989       1.90980240       0.71482026
Cr       2.27039000       1.26614000       1.46791000       1.64292493       2.36423977      -1.07883944
Cr       0.80895000       1.43799000       8.75559000       0.14547933       0.11236033      -0.30774640
Cr       0.00476000       0.03546000       0.16875000      -0.63791586      -0.15964408      -0.69928191
Cr       7.78707000       1.49564000       4.31387000       1.51512147      -0.47677005      -0.52903091
Cr       2.91174000       0.00286000       4.47943000      -0.34972445      -0.69092221       0.73795904
O       -2.69773000       1.44376000       8.37216000       0.05694078      -0.63851544      -0.44119641
O        8.34579000       1.70960000       0.73535000       1.27701465      -0.23206945      -1.48900018
O        2.20641000       0.05909000       8.00241000       0.26276133      -0.29218858       1.73444465
O        3.38127000       2.82234000       0.46285000       0.36833420       0.07220825       0.71299430
O       -0.27075000       1.39033000       7.15375000      -0.27973562       0.43705047      -1.11930613
O        5.93263000       1.49513000       1.51613000      -1.28442112       2.36286248       2.25186251
O        4.77066000       0.03154000       7.26476000       1.99897989      -1.17412043      -1.60487034
O        1.04164000       2.88992000       1.85784000      -0.55135664      -1.30400298       0.60427023
O       -2.01197000       2.91957000       5.62113000      -1.75227157       0.61947223      -0.52507816
O        8.11165000       0.07822000       2.98394000      -0.37305752      -0.31110766       1.15193234
O        2.50675000       1.43271000       5.80641000       0.83050621       0.51440698      -0.65402711
O        3.19026000       1.44600000       3.21788000       0.78272503       0.11273473      -1.14469773
Zn       5.81611000       2.61645000       5.32031000      -1.17918176       1.61305454       2.05281466
Zn       0.09872000       0.12506000       3.57693000       1.02544475       0.12325191      -0.45542239
Zn       0.52955000       1.74505000       5.42598000       0.83970436      -0.69876455       0.31261979
Zn       5.40067000       1.46888000       3.44477000      -2.05401184      -0.73701569      -1.45068249
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.8484483 magmom=26.8635452 free_energy=-158.86106545 stress="-0.049991375345376655 -0.017292752965129277 0.0003689434500079306 -0.017292752965129277 -0.06599523624755167 -0.0049849524929480235 0.0003689434500079306 -0.0049849524929480235 -0.06100094454704953" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.43884000       2.94286000       7.42825000      -1.61782366      -0.55866204       1.63514043
Cr       7.11256000       0.10457000       1.35379000       1.21069293       1.27767529      -1.68742408
Cr       3.58972000       1.49167000       7.47274000       0.72522910       0.31707103       0.10406381
Cr       2.31104000       1.20015000       1.44195000       0.23748510       2.18720164      -0.33177060
Cr       0.84539000       1.56832000       8.75988000      -0.23255716       0.01019666       0.38696544
Cr      -0.03172000       2.94894000       0.19439000       0.21376158      -0.10407864      -2.62539112
Cr       7.80180000       1.43826000       4.36802000       0.45563891       1.64867080       0.08869722
Cr       2.95713000       2.90308000       4.48917000       0.18806593       0.86851926      -0.18668328
O       -2.79213000       1.42393000       8.34673000       1.01387782      -0.23964013       0.33167218
O        8.50242000       1.52641000       0.59367000      -1.09871976      -0.13269605      -0.10960699
O        2.25074000       0.24955000       8.20449000       1.05249699      -1.25768587       0.68368559
O        3.44993000       2.85611000       0.49969000      -0.42088414      -0.44906688       0.06595363
O       -0.22389000       1.41738000       7.07941000       0.20114174       0.49198475       0.15630458
O        5.86598000       1.70436000       1.67211000       0.08241600      -1.21648493      -0.74194014
O        4.93788000       2.92004000       7.04972000      -0.91961136       0.53101913       0.86117909
O        0.97350000       2.78242000       1.80543000       0.57323875      -0.42450312       1.37830769
O       -2.14770000       2.93302000       5.62962000      -0.47651816      -0.15949909       1.03714683
O        8.01918000       0.14668000       3.03006000      -0.04486392      -1.84928202      -0.51896989
O        2.70165000       1.48094000       5.80300000      -0.86632153      -0.36732809      -0.48074772
O        3.31672000       1.44044000       3.18887000      -0.42532804      -0.51168424      -0.85800151
Zn       5.73591000       2.64925000       5.25925000      -0.52000941       1.66788384       2.46151313
Zn       0.01260000       2.95533000       3.57002000       1.31578198       0.65160106      -1.23719481
Zn       0.55811000       1.86303000       5.42800000       1.41580507      -1.19893791       0.03978153
Zn       5.37438000       1.53887000       3.44103000      -2.06299475      -1.18227446      -0.45268101
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.95392367 magmom=26.8693283 free_energy=-158.96796316 stress="-0.05781146262373423 -0.007901565111890566 -0.011394292846992468 -0.007901565111890566 -0.06496915682618355 0.001377790020988927 -0.011394292846992468 0.001377790020988927 -0.08442513459749519" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.42300000       2.94051000       7.53025000      -1.40174187       0.28027624      -0.25760984
Cr       7.07439000       0.02701000       1.29615000       2.33716393       1.50590369       1.75181725
Cr       3.64379000       1.55536000       7.48399000      -1.18630615      -1.32234620      -0.17214211
Cr       2.35298000       1.26605000       1.41236000      -0.87447271       0.26323491      -0.33859049
Cr       0.87040000       1.66779000       8.78294000       0.05783510      -1.28205649      -0.39632058
Cr       9.82443000       2.89177000       0.08624000       1.46736239      -0.68990699      -0.14753260
Cr      -2.01690000       1.45150000       4.41017000      -0.59411992      -0.31856828       0.26178095
Cr       3.00805000       2.89231000       4.47995000       0.12443913       0.46805450      -1.99816013
O       -2.71535000       1.35937000       8.40289000       0.63197377       0.08763850      -0.06509292
O        8.50985000       1.37319000       0.41940000      -0.61743897       1.00308068       1.49659821
O        2.32984000       0.21151000       8.46911000      -0.35750183      -0.23823928      -4.10999502
O        3.50641000       2.84699000       0.50761000      -1.05479484       0.43063172       0.44081052
O       -0.15978000       1.51818000       7.14618000      -0.09476962      -0.51813063      -1.06326152
O        5.77599000       1.68747000       1.60587000       0.62009861      -1.42310089       1.63651225
O        4.90457000       2.94193000       7.10843000      -0.18997624       0.91274983       0.12223504
O        0.99918000       2.63742000       1.86186000       0.10451786       1.12545832      -0.56953034
O       -2.31379000       2.94685000       5.72288000       0.74053917      -0.17090940       0.83433119
O        7.86104000       2.90172000       3.06846000       0.98985608       0.33648188       0.12286894
O        2.80941000       1.45878000       5.70356000      -0.98902089      -0.33417398       1.64905008
O        3.26870000       1.35386000       3.07915000       0.00317348       0.29796861       0.77743682
Zn       5.63276000       2.76036000       5.31258000       0.06519269       0.80317462       0.55405916
Zn       0.00743000       2.88218000       3.51492000       0.47052005       0.68717929      -0.97983980
Zn       0.65095000       1.90078000       5.41907000       0.62685016      -1.27065827       0.53040999
Zn       5.26027000       1.53602000       3.42538000      -0.87937938      -0.63374239      -0.07983504
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.32710752 magmom=26.9077986 free_energy=-159.34091471 stress="-0.06273737458471346 0.015545179486868219 -0.00961473120379713 0.015545179486868219 -0.06437828474147711 0.0030091973490367387 -0.00961473120379713 0.0030091973490367387 -0.06710686249204817" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.48005000       2.94769000       7.60541000       1.75315028      -0.51118065      -0.72796592
Cr       7.15977000       0.04409000       1.30930000       0.19951150      -1.32451114      -0.81410340
Cr       3.63374000       1.55000000       7.47292000      -2.46733731       0.17193983       1.34162305
Cr       2.33847000       1.35458000       1.38361000      -0.11053515      -0.65305105       0.10460011
Cr       0.89070000       1.69882000       8.79313000      -0.00035504      -1.47404714      -0.43041442
Cr      -4.02004000       2.80390000       8.82740000       0.30660184       0.40117021       2.10967251
Cr      -2.01229000       1.44677000       4.47294000      -0.61527812      -1.63797402       1.57230758
Cr       3.05561000       2.90033000       4.39278000      -1.04813861      -1.15338579       1.28773873
O       -2.57498000       1.31581000       8.46667000      -0.77559679       1.07030835      -1.13241432
O        8.44852000       1.38952000       0.49917000      -0.34092833       0.85349332       1.01689945
O        2.31973000       0.08079000       8.18059000       0.50780401       0.35446342       0.61600102
O        3.46538000       2.89291000       0.54845000       0.28238615      -0.09930605       0.57607586
O       -0.13159000       1.54166000       7.15834000      -0.73388976      -0.31480621      -0.95231840
O        5.82518000       1.40604000       1.63687000       0.82079800       1.07471703       0.87765976
O        4.81007000       0.12125000       7.25845000       1.28810897      -1.15697129      -2.66690360
O        1.06857000       2.72801000       1.74889000      -0.80420181       1.17557837       0.44597937
O       -2.29998000       2.93040000       5.90305000      -0.73707488       0.01069067      -1.61306136
O        7.82279000       2.76899000       3.12167000       1.01315793       1.92350950      -0.50125535
O        2.80426000       1.39005000       5.77520000      -0.74711851       0.65217172      -1.18230927
O        3.13795000       1.33060000       3.11510000       0.40303095       1.24947382      -0.49973754
Zn       5.52775000       2.91618000       5.39008000       0.90027550       0.18646944       0.17366201
Zn       0.03368000       2.85007000       3.41872000       0.43462974       0.31236908      -0.19981006
Zn       0.78102000       1.86989000       5.41919000      -0.10809771      -0.91793124       0.44301328
Zn       5.10649000       1.49347000       3.42996000       0.57909716      -0.19319017       0.15506091
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.95251865 magmom=27.3803423 free_energy=-158.96099782 stress="-0.08105030041267222 0.017001960593082698 0.02311110323873726 0.017001960593082698 -0.07869905530580065 -0.007835810732109767 0.02311110323873726 -0.007835810732109767 -0.051390280422945994" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.46096000       2.93690000       7.60626000       0.96048373       0.31636307      -1.22866790
Cr       7.27430000       2.95673000       1.32609000      -0.59268407      -0.33697879       1.16813901
Cr       3.50317000       1.52625000       7.49447000       1.55035517      -0.64244479      -0.32102397
Cr       2.30456000       1.42574000       1.36903000       0.37802122       0.92325179      -0.68951076
Cr       0.90589000       1.64186000       8.77782000       0.05327842      -1.37924276       0.77666743
Cr      -3.93199000       2.74553000       8.81485000      -2.67047827       1.95473975       0.01579332
Cr      -2.05897000       1.37021000       4.59199000      -0.03405470       1.39440481      -1.36086241
Cr       3.03600000       2.86899000       4.36924000      -0.94276593       1.82371758       1.00849240
O       -2.62305000       1.42948000       8.36568000       1.30247822      -0.82102069      -0.65182349
O        8.41874000       1.54794000       0.71711000       0.47327770      -1.07626395      -1.62267086
O        2.29987000       2.94328000       7.96593000       0.00946642       1.01571563       1.49813224
O        3.50504000       2.92092000       0.64687000      -0.43444147       0.36392196      -0.22684273
O       -0.19844000       1.51450000       7.11164000       0.23586960      -0.21479455      -0.28265035
O        6.00854000       1.34198000       1.72807000      -1.17726643       1.74321062      -0.30548716
O        4.89786000       0.08052000       7.15299000      -1.52922454      -0.56897207       1.50634989
O        1.02145000       0.03895000       1.63029000      -0.03267987      -1.23318502       1.82877277
O       -2.30215000       2.89824000       5.82622000      -0.49546882      -0.47976983       1.09994246
O        7.94019000       2.94596000       3.17894000       0.71775888      -0.68255638      -0.11324159
O        2.76398000       1.42696000       5.67700000       0.48319595      -0.28105693       0.72403051
O        3.01576000       1.47250000       3.12535000       0.49614735      -1.28620425      -1.04649777
Zn       5.46231000       0.12605000       5.44499000       1.39838546      -0.34110488      -1.83630700
Zn       0.07803000       2.83889000       3.32539000      -0.01322513       0.16960339       0.64166879
Zn       0.90408000       1.78986000       5.42565000      -1.81915540      -0.43502289       0.02307304
Zn       4.98699000       1.43797000       3.45864000       1.68272651       0.07368921      -0.60547586
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.81273658 magmom=27.3211596 free_energy=-158.82484652 stress="-0.07132714947053607 -0.002401968590752763 0.010111223157101758 -0.002401968590752763 -0.0727349253054336 0.0006163073141754834 0.010111223157101758 0.0006163073141754834 -0.0590916638658269" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.38022000       2.93684000       7.51210000      -0.39741772       0.20277553       0.47633853
Cr       7.36108000       2.89526000       1.42770000      -0.70039946       2.09073840      -0.08039271
Cr       3.43416000       1.46973000       7.50375000       1.39166162      -0.44048598       0.93366345
Cr       2.28584000       1.54234000       1.32391000       0.07933393      -0.11748217      -1.36584266
Cr       0.91915000       1.49874000       8.79945000      -0.52118675       0.11164847       0.88888220
Cr      -3.97446000       2.79371000       8.82293000      -0.60277180       1.59942162       0.13614131
Cr      -2.12350000       1.34909000       4.64496000       0.63765308       1.25170051      -1.61848803
Cr       2.94016000       2.91398000       4.39560000      -0.32185206       0.35829818      -1.17421777
O       -2.60031000       1.47409000       8.18983000       0.51755821      -0.78999605       0.91859194
O        8.53202000       1.54848000       0.62465000      -0.85672282      -1.27584481       0.03733609
O        2.18969000       0.01956000       8.10366000       0.61980710      -0.47062897       0.43456655
O        3.57396000       0.03339000       0.63677000      -0.64506735       0.18929668      -0.57473317
O       -0.17907000       1.46118000       7.12803000       1.15317104       0.02203582      -0.94092169
O        6.01051000       1.58788000       1.67062000      -0.40036449      -1.39070487       0.96898763
O        4.78025000       2.85154000       7.29527000      -0.46977538       0.97969384      -2.64872005
O        0.96855000       0.11923000       1.67515000       1.20575193      -0.53599774      -0.41341546
O       -2.31329000       2.81300000       5.84470000      -0.76332894       0.67164086       0.79532011
O        8.11223000       0.08180000       3.23401000      -0.67751143      -1.45701610      -0.62919418
O        2.88574000       1.43689000       5.65651000      -0.49187659       0.02120008       1.07437686
O        2.96002000       1.45879000       3.04869000       1.13898571      -0.13948391       1.10058870
Zn       5.45893000       0.28778000       5.41399000       0.42560540      -1.20489954       1.10965695
Zn       0.13181000       2.83814000       3.29304000       0.35757342      -0.03417927       2.10283228
Zn       0.93254000       1.67703000       5.41462000      -1.76864685      -0.40970749      -0.06010985
Zn       4.95322000       1.38736000       3.47333000       1.08982021       0.76797691      -1.47124706
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.40446301 magmom=26.8643761 free_energy=-158.41897805 stress="-0.06259182283531671 0.005525632352305512 0.0008503818257688061 0.005525632352305512 -0.07388041463299826 0.007115342666969966 0.0008503818257688061 0.007115342666969966 -0.06765354696405267" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.29506000       2.94362000       7.41392000      -0.25599360      -0.34964873       1.37853411
Cr       7.39044000       2.93588000       1.56082000      -1.84262587       0.59934920      -2.71041318
Cr       3.44271000       1.36092000       7.55896000      -0.17502483       0.05013058       0.83222326
Cr       2.29183000       1.65965000       1.21675000       1.52714423      -2.41545540       0.56090201
Cr       4.96568000       1.35095000       0.02312000       0.29116928       2.78868532       0.61800232
Cr       5.77580000       2.93974000       8.82196000       1.44426113      -1.21746267      -1.60618312
Cr       7.70626000       1.39433000       4.60775000       0.72979623       0.01566276      -0.93282932
Cr       2.80489000       0.02834000       4.38404000       0.64586360      -1.48121555       0.58125077
O       -2.53466000       1.42189000       8.20669000      -0.17577774       0.69025883       0.20200841
O        8.60849000       1.32423000       0.45126000      -1.38316968       1.27476303       1.50973319
O        2.12383000       0.00431000       8.41001000       2.06106259      -1.25158915      -0.90604917
O        3.57679000       0.12139000       0.46926000      -0.71418083      -1.29119475       0.41917778
O        0.03278000       1.41799000       7.10390000      -0.75446409       0.35164226      -0.36033027
O        5.92378000       1.65764000       1.70054000      -0.31252809      -1.10084675       1.43255197
O        4.60838000       2.82567000       7.16773000       1.58991092       0.68722811      -0.41434743
O        1.10150000       0.07362000       1.58354000      -1.31908698       1.04018258       1.06096146
O       -2.38504000       2.83447000       5.90865000      -0.53973954       0.64303833      -0.95097065
O        8.09888000       2.89360000       3.25691000       0.90922764      -0.21617423       1.61540650
O        2.98682000       1.44725000       5.74787000      -1.90328501       0.45574061      -1.02720128
O        3.04076000       1.43075000       3.09959000      -0.11398546       1.29816977      -1.53692138
Zn       5.48205000       0.41045000       5.40075000      -0.23678962      -1.42770858       1.03887047
Zn       0.21702000       2.84090000       3.38485000       0.16599677       0.27180528       0.65361385
Zn       0.85902000       1.52388000       5.37479000      -0.36663720      -0.22991630      -0.46852208
Zn       4.98647000       1.37276000       3.42527000       0.72885617       0.81455546      -0.98946820
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.46871806 magmom=27.4193272 free_energy=-158.47898933 stress="-0.06478832605744138 -0.0032903665997620827 0.012479125765807706 -0.0032903665997620827 -0.07445576848477255 0.021419194971690852 0.012479125765807706 0.021419194971690852 -0.07935228339964054" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.23664000       2.93113000       7.37742000      -1.85522545      -0.00521918       0.30169339
Cr       7.31188000       0.04303000       1.58166000      -0.56290360      -1.26061950      -0.85232623
Cr       3.43767000       1.26613000       7.63477000      -0.29280810       2.03438176      -1.23478115
Cr       2.35938000       1.64679000       1.15309000      -1.77889943      -1.44232425       1.62905435
Cr       4.97297000       1.34242000       0.11591000       0.65070270       0.97476364      -0.69239487
Cr       5.75417000       0.06636000       8.74959000       1.91729546      -1.10864261       0.03981862
Cr       7.71673000       1.43035000       4.54306000       0.29268070      -1.19733922       0.65593555
Cr       2.72774000       0.04031000       4.38288000       1.74860083       0.19388250      -1.05160942
O       -2.53824000       1.48616000       8.26741000       0.17218192       0.62624170      -1.68255022
O        8.44575000       1.30945000       0.54999000      -0.20554927       1.14336650       0.79645283
O        2.37828000       2.79754000       8.59434000      -0.10527331      -0.02046598      -1.19833586
O        3.50746000       0.01679000       0.36345000       0.70468742       0.58569409       0.98505298
O        0.09920000       1.43862000       7.12074000      -0.67926082       0.12421746      -0.38861722
O        5.92493000       1.50721000       1.84098000       1.72378502      -0.25444386      -1.29359619
O        4.69039000       2.92005000       7.03125000      -0.14185446      -1.25548565       1.19147254
O        1.05766000       0.13941000       1.57228000      -0.18172684      -0.22530350       1.07137581
O       -2.44845000       2.96049000       5.77790000       0.62622979      -0.74528587       1.49922906
O        8.08573000       2.77514000       3.36496000       1.05460803       2.47206336      -2.65767722
O        2.78282000       1.51095000       5.66618000      -0.63214138      -0.30080296       1.55270218
O        3.05088000       1.59072000       3.00121000       0.49582503      -0.39015673       0.14564820
Zn       5.49740000       0.45870000       5.42289000      -0.24576852      -0.66291303      -0.18291580
Zn       0.31413000       2.85645000       3.52021000      -0.87033813       0.10705995      -1.71554528
Zn       0.75866000       1.36514000       5.30827000      -0.19104834       0.34127771       0.91539968
Zn       5.04081000       1.39906000       3.36226000      -1.64379928       0.26605366       2.16651427
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.14872583 magmom=26.8660942 free_energy=-158.16300783 stress="-0.07045229674718269 0.01032371220829638 -0.011168859242912253 0.01032371220829638 -0.06921356624504305 -0.0053792599006323 -0.011168859242912253 -0.0053792599006323 -0.05164678512702462" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.27009000       2.92043000       7.34925000      -0.22439914       0.70107026       2.15749377
Cr       7.22523000       0.01820000       1.55209000       3.78409881      -2.57605176      -2.10183254
Cr       3.42189000       1.28646000       7.62981000       1.24255767       0.57445400      -0.51162631
Cr       2.33483000       1.54601000       1.18991000      -1.45815974       0.30770720      -0.10859104
Cr       5.02154000       1.40399000       0.14988000      -0.52411427      -0.06190202      -1.77172053
Cr       5.85580000       0.08532000       8.70093000       0.04796477       0.02348413       2.43553613
Cr       7.75889000       1.43030000       4.49948000       0.75467502       1.43613200      -0.79760712
Cr       2.77124000       0.05340000       4.34331000       1.01637790       0.73651840       0.67426208
O       -2.59247000       1.63817000       8.12541000       0.54015790      -0.85933215       0.61793640
O        8.34513000       1.47269000       0.71222000       1.24887712      -0.93626744      -1.06667507
O        2.47728000       2.70253000       8.52953000      -2.15549277       1.52817729      -0.96753813
O        3.60944000       2.92559000       0.43699000      -0.73912413       0.85747148       0.71430823
O        0.01366000       1.46595000       7.20105000       0.13078120      -0.28037199      -1.36131409
O        6.08821000       1.38359000       1.74830000      -3.07472708       1.99502519       2.61035793
O        4.75084000       2.82321000       7.19817000      -1.04866526      -0.11275401      -2.20031885
O        0.96036000       0.17534000       1.64048000       1.24889449      -0.65509675       0.11270966
O       -2.31499000       0.00492000       5.80726000      -0.82028965      -0.32701380      -0.96829054
O        8.17043000       0.04382000       3.17219000       0.19843035      -0.78564730       1.25807481
O        2.51543000       1.51478000       5.73734000       1.24634777      -0.26480584       0.42486642
O        3.06483000       1.67879000       2.95675000       0.78544017      -1.33956138       0.65667874
Zn       5.49754000       0.45781000       5.42520000      -0.07948013      -1.21036582       0.78312752
Zn       0.36567000       2.87334000       3.57192000      -1.74665067      -0.59194286      -3.16732487
Zn       0.64288000       1.23709000       5.28471000      -0.18707598       1.29933297       2.53499471
Zn       5.03225000       1.44635000       3.40202000      -0.18642435       0.54174018       0.04249266
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.84665336 magmom=26.8706141 free_energy=-158.8584224 stress="-0.05094408593307567 -0.015924500681616736 0.01886054464763789 -0.015924500681616736 -0.06569670842996238 -0.003187650751918899 0.01886054464763789 -0.003187650751918899 -0.035776294626855165" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.31605000       2.94177000       7.40289000      -0.79987212       0.31796523       1.10780182
Cr       7.30960000       2.83953000       1.43032000      -0.31932688       1.62978627       0.07921702
Cr       3.45783000       1.35928000       7.57357000      -0.41559482      -0.37841778      -0.47350220
Cr       2.23901000       1.45766000       1.26673000       2.89706201       1.67867334      -0.01597235
Cr       5.03252000       1.47406000       0.07918000      -1.92666204      -0.35800913       0.29724784
Cr      -3.90137000       0.09392000       8.77018000      -3.02704615      -0.26592435      -0.47397450
Cr      -2.00622000       1.49742000       4.42661000      -0.17477888       0.79512672      -0.57570294
Cr       2.88766000       0.10077000       4.33932000      -0.67588422      -1.19395407       2.26392214
O       -2.64649000       1.66135000       8.13086000       1.41226503      -1.16611967       0.39407092
O        8.49393000       1.46314000       0.65617000      -0.68360255      -0.94909377      -0.67428090
O        2.15719000       2.88739000       8.29137000       1.56135044       0.19499798       0.74263072
O        3.67270000       0.04781000       0.63085000      -1.23934948      -0.28839752      -0.76790141
O       -0.09413000       1.45293000       7.18080000       0.53407532       0.36372030      -0.25250417
O        5.89438000       1.49753000       1.87959000       1.78357610      -0.64246837      -1.69232218
O        4.69790000       2.74685000       7.18708000       0.87830182       1.63586051      -0.74137030
O        1.06003000       0.06506000       1.61509000      -0.40982071      -1.07105537       1.40218657
O       -2.21366000       2.92182000       5.68148000      -0.67806990       1.00429099       1.06783053
O        8.21005000       0.17840000       3.10944000       0.06973893      -2.02892705      -0.58183912
O        2.52270000       1.45129000       5.83866000       0.39864073       0.23578643      -1.12314889
O        3.11215000       1.52764000       3.05635000      -0.74549427       0.48029555      -0.82361998
Zn       5.49154000       0.39078000       5.44362000       0.35394755      -1.10164476       0.46937641
Zn       0.34405000       2.86055000       3.47937000      -0.76066261      -0.28552138      -0.90947130
Zn       0.50189000       1.16739000       5.37490000       1.52324933       0.93633421       0.49506168
Zn       5.00597000       1.53081000       3.48800000       0.44395737       0.45669570       0.78626461
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.84305463 magmom=26.8630619 free_energy=-158.8555075 stress="-0.054786898616814475 0.007509141017169935 0.017153654811338515 0.007509141017169935 -0.07679275383419701 -0.0025056366994017742 0.017153654811338515 -0.0025056366994017742 -0.06120016262691431" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.37884000       0.01774000       7.50220000      -1.05418328      -0.00159887       0.13911948
Cr       7.38444000       2.77738000       1.31373000      -1.42198225       1.49704330      -0.25688268
Cr       3.48050000       1.41820000       7.47973000      -0.26850636       0.51158715       0.00571379
Cr       2.29646000       1.43680000       1.35554000       1.16106186      -0.42825939      -0.85078081
Cr       4.94366000       1.52878000       0.01990000      -0.32973049       0.71949587       1.31167541
Cr      -3.94653000       0.06776000       8.82655000      -0.79583458      -1.67095532      -1.15825664
Cr      -1.91137000       1.59091000       4.33867000      -0.95654663      -1.49977350       0.52594325
Cr       2.96143000       0.08957000       4.44509000      -1.12519678      -2.63338629       0.04319009
O       -2.59191000       1.49465000       8.29234000       0.55486404       0.29057666      -0.38534970
O        8.58845000       1.32813000       0.43861000      -1.61372439       1.08642697       0.99654282
O        2.04699000       0.15030000       8.20468000       1.99572991      -1.49951081       0.17181249
O        3.54734000       0.08192000       0.66115000       0.15092920      -1.07350205      -1.00904791
O       -0.14903000       1.49759000       7.21885000      -0.00993848       0.23384948      -0.40678907
O        5.95814000       1.52791000       1.71752000       0.39309833      -0.72865503       0.69534428
O        4.76003000       2.93668000       7.13868000       0.06617948      -0.31816910       0.55645626
O        1.08637000       2.82646000       1.64754000      -0.79475804       1.49883549       0.64472520
O       -2.20626000       0.07945000       5.64075000      -0.33213261       0.24220864       1.19472014
O        8.18156000       2.95605000       3.03931000       0.27776778       0.97117764      -0.69517657
O        2.68272000       1.42549000       5.73489000      -0.73026081       1.50164009       0.55429695
O        2.99660000       1.44563000       3.09991000       0.94420398       1.31612388       0.34133129
Zn       5.50655000       0.27290000       5.46378000       1.37990376      -0.39455494      -0.90955197
Zn       0.29365000       2.82970000       3.35850000      -0.07059349       0.05516020       1.40578530
Zn       0.42607000       1.14883000       5.47349000       1.70666960       0.31570138      -1.44050875
Zn       5.00798000       1.63699000       3.59961000       0.87298024       0.00853855      -1.47431265
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.6650804 magmom=26.8648124 free_energy=-158.67839563 stress="-0.0590852991680354 0.0003161220950453654 0.004743839643724753 0.0003161220950453654 -0.07575344496001774 -0.0003940305530639784 0.004743839643724753 -0.0003940305530639784 -0.08695879509241183" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.48077000       0.04623000       7.57597000       0.54555444      -0.53377218      -1.10196431
Cr       7.36237000       2.81153000       1.21608000      -1.69310311       1.73867727      -0.61476196
Cr       3.48291000       1.48653000       7.39689000       0.14642301       0.97183799       1.99094040
Cr       2.40729000       1.41148000       1.40145000      -1.93099171       0.33216062      -0.38491379
Cr       4.86921000       1.58982000       0.03671000       2.35062441      -0.88161272      -0.07512237
Cr      -4.03956000       2.92635000       8.82365000       0.69275823      -0.32802969       0.61333142
Cr      -1.89217000       1.60392000       4.30439000      -1.17394156      -0.99291590       0.96364890
Cr       2.94975000       2.94917000       4.53920000      -0.75028160       2.80127230      -1.70633387
O       -2.55711000       1.38786000       8.41520000      -1.06093412       1.26542711      -0.41325968
O        8.48557000       1.39146000       0.38485000       0.07109348       0.49929205       0.74829715
O        2.25491000       0.13353000       8.20526000       0.32784910      -0.75881514      -0.19311563
O        3.47883000       2.92375000       0.51191000       0.19402957       0.18616652       1.41118975
O       -0.20246000       1.56348000       7.25322000      -0.19429210      -0.64318635      -1.49116767
O        6.10974000       1.43321000       1.58712000      -1.08075617      -0.34625265       1.78531312
O        4.82267000       0.10227000       7.21225000      -0.29839367      -0.91046941      -2.15698587
O        1.01892000       2.86923000       1.65223000       1.06591624      -0.00161727       0.37341336
O       -2.21272000       0.20936000       5.74843000      -0.40111655      -0.68691966      -0.51394659
O        8.13917000       2.91045000       2.92005000       0.61606254       1.17257904       0.80395149
O        2.74038000       1.56053000       5.69597000      -1.37107443      -1.88341704       1.57054557
O        3.00764000       1.55477000       3.21551000       1.19847206      -0.98263419      -0.80240213
Zn       5.58130000       0.15379000       5.43284000       1.17423479       0.24261623       0.24460299
Zn       0.25087000       2.80365000       3.34159000       0.01542630       0.15679075       1.43409786
Zn       0.43663000       1.15184000       5.47824000       0.96340237       0.35696386      -0.76811275
Zn       5.05605000       1.72679000       3.64034000       0.59303847      -0.77414152      -1.71724538
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.5213988 magmom=26.8869995 free_energy=-159.52981567 stress="-0.07462249404207509 0.007999278833316503 0.01526584233752414 0.007999278833316503 -0.07014869073166294 -0.01557254756191734 0.01526584233752414 -0.01557254756191734 -0.043901234493659645" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.56570000       0.05444000       7.57716000       1.29234509      -0.33911563      -0.48453940
Cr       7.24167000       2.94523000       1.13011000       0.48663652      -0.00705248       3.31143561
Cr       3.51029000       1.59565000       7.41646000       1.32709799      -2.12458995       0.44691228
Cr       2.41200000       1.40711000       1.42305000      -0.74163821       0.53365219      -0.12643157
Cr       4.92165000       1.59700000       0.05052000       0.54314374      -1.44568124      -1.37630717
Cr       5.77231000       2.80718000       8.84332000       0.55928919       2.31300462       0.28258338
Cr      -1.95744000       1.56167000       4.33049000      -0.48938279       0.77450411      -0.04985130
Cr       2.87837000       0.00313000       4.54910000      -0.14249044       0.12036770      -0.36674911
O       -2.73933000       1.46701000       8.44839000       1.12139671      -0.78542887      -1.08679064
O        8.43238000       1.55217000       0.45685000       0.19279587      -1.59599539      -0.12375489
O        2.45947000       2.92871000       8.21088000      -1.86225855       1.72018608      -0.26840349
O        3.52369000       2.85170000       0.55362000      -1.12303238       1.25500995       0.75806212
O       -0.27225000       1.52075000       7.15807000       0.00917902      -0.11941868       0.31102651
O        6.03174000       1.34583000       1.68388000      -0.75037858       1.68894692       0.50215385
O        4.82158000       0.04992000       7.06888000      -0.06208410       0.18748679       0.31197449
O        1.11642000       2.93768000       1.65551000      -0.67342226      -0.84644815       1.44639090
O       -2.22540000       0.18032000       5.73637000      -0.01488260      -0.83380700       0.03470222
O        8.12176000       0.11144000       2.97645000       0.05743811      -0.61407399      -0.18663182
O        2.55677000       1.46871000       5.82746000      -0.79477275       0.17191904      -0.73989440
O        3.21888000       1.50761000       3.24397000      -0.15261765      -0.30182573      -1.00453023
Zn       5.71989000       0.04664000       5.38881000       0.08140301       0.66914828       0.24046458
Zn       0.21420000       2.78270000       3.41907000       0.19536421       0.21323018      -0.22454667
Zn       0.50007000       1.17539000       5.41551000       0.57812565       0.54470680       0.00658350
Zn       5.14749000       1.77517000       3.59561000       0.36274520      -1.17872557      -1.61385875
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.87538995 magmom=26.946346 free_energy=-158.88749786 stress="-0.07127569756509083 -0.002637013220109522 0.012784506535722882 -0.002637013220109522 -0.0657969941399859 -0.017420606852984483 0.012784506535722882 -0.017420606852984483 -0.03430563979429153" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.58225000       0.03758000       7.52670000       1.48294072      -0.87740627       0.93201916
Cr       7.12769000       0.14571000       1.23158000       0.87642081      -1.10831557       1.92933046
Cr       3.59656000       1.60068000       7.46058000      -2.31976164      -2.07621882      -0.58579919
Cr       2.35913000       1.43228000       1.45591000       0.71168496      -0.12237601      -0.44642116
Cr       0.93698000       1.52575000       8.85298000      -2.72312104      -0.15414194      -1.28424563
Cr       9.81804000       2.80633000       0.03364000       0.56974987       2.02725147       0.37516709
Cr       7.80532000       1.54789000       4.36156000       0.87071470       0.11972820      -0.13880027
Cr       2.78942000       0.04813000       4.51639000       1.00788514      -1.99784035      -0.87826846
O       -2.80694000       1.46193000       8.31373000       1.05759879      -0.49858626       0.09143590
O        8.45259000       1.47817000       0.49880000      -0.69367131      -0.10106167       0.13498595
O        2.30243000       0.01303000       8.23430000       0.65278685       0.51251360       0.22795948
O        3.52929000       0.01135000       0.68404000      -0.62531197      -0.36453982      -1.04882405
O       -0.32591000       1.45401000       7.19342000       0.71936444       0.52179038      -0.57703813
O        5.80696000       1.54325000       1.72758000       2.08726717       0.30806475      -0.83380113
O        4.79398000       0.02048000       7.02277000       0.95594659       0.85924899       0.30217542
O        1.12567000       2.87413000       1.84117000      -1.07192272       0.31679586      -0.64781069
O       -2.15187000       0.00306000       5.68827000       0.27474795       0.81085655       0.83793972
O        8.04491000       0.16802000       3.07761000       0.02373152      -1.32053178      -1.55814844
O        2.34917000       1.37539000       5.85390000       2.50162255       1.47622113       0.49518429
O        3.34162000       1.36963000       3.13041000      -0.85258372       0.94431841       1.03106760
Zn       5.86551000       2.92590000       5.34316000      -2.05555654       0.69625025       0.64328277
Zn       0.18780000       2.76719000       3.51512000      -0.52260852       0.17075074      -0.71436407
Zn       0.58227000       1.23142000       5.32572000      -1.72086051       0.56907892       1.22594197
Zn       5.26947000       1.76564000       3.48016000      -1.20706408      -0.71185077       0.48703142
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.26117036 magmom=26.8289454 free_energy=-158.27790252 stress="-0.05950053018024916 0.009227704291813868 -0.011540265561213714 0.009227704291813868 -0.078168713694914 0.0012472393767687165 -0.011540265561213714 0.0012472393767687165 -0.06390762753039918" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.50060000       2.93394000       7.51828000       0.51921275      -0.21305001       1.73946870
Cr       7.07781000       0.25524000       1.45027000       0.87962821       0.32888437      -3.69386605
Cr       3.58913000       1.48336000       7.45321000      -0.46345231       0.56495275       1.29760957
Cr       2.32805000       1.45301000       1.48817000      -0.33756599      -0.29135956      -1.20524512
Cr       0.85583000       1.45635000       8.73928000      -1.48960599       2.23220906       1.10008734
Cr      -0.02857000       2.92531000       0.09356000      -0.05258822      -0.42286076      -0.40078718
Cr       7.76026000       1.52849000       4.37418000       1.42032722      -1.61394377      -0.28634527
Cr       2.75427000       2.96027000       4.44608000       1.17700852      -0.65611627       0.84214573
O       -2.72825000       1.36677000       8.24053000       0.14936863       0.81848088       0.84558214
O        8.43205000       1.37715000       0.51951000       0.29326482       1.37464209       0.07955357
O        2.11940000       0.16340000       8.34596000       2.23638910      -1.31057726      -1.12687179
O        3.48503000       0.07446000       0.58823000       0.04521286      -0.96502195      -0.29464564
O       -0.24959000       1.45667000       7.20443000       0.34887331      -0.30065503      -2.05225961
O        5.88575000       1.81002000       1.53083000      -1.14941012      -1.74438611       2.21112488
O        4.87489000       0.08692000       7.13735000       0.11333255      -1.03736372      -0.75757999
O        0.98656000       2.84109000       1.83401000       0.16287726       0.53030831      -0.04397537
O       -1.98280000       2.92299000       5.71347000      -1.18557617       0.89941772      -0.78903749
O        7.93412000       0.01123000       3.03244000       1.56412133       0.18224072       1.90979327
O        2.63982000       1.51905000       5.83932000      -0.90793838      -0.34348410      -1.25948087
O        3.20195000       1.39586000       3.19896000       0.56525691       1.11423515      -0.37195944
Zn       5.90681000       2.88477000       5.32271000      -1.90104851       0.82744153       1.30712501
Zn       0.14253000       2.75968000       3.58788000      -0.44820910       0.49215487      -1.72405933
Zn       0.59918000       1.31884000       5.28680000       0.23698689       0.11950772       2.34739702
Zn       5.34219000       1.71058000       3.38823000      -1.77646555      -0.58565664       0.32622589
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.64053167 magmom=26.7657102 free_energy=-157.65456524 stress="-0.046650360702854166 0.008722055720063095 -0.01252998617591612 0.008722055720063095 -0.08948334727816297 0.017515223568789703 -0.01252998617591612 0.017515223568789703 -0.09673952347563804" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.39196000       2.86251000       7.57061000      -1.83711108       0.80547166      -2.60650360
Cr       7.08306000       0.36224000       1.51866000       1.23336435      -1.60758663      -2.30460641
Cr       3.55776000       1.38422000       7.48190000       0.42865917       1.53225571       0.45872902
Cr       2.27146000       1.45463000       1.46674000      -0.60816268       0.16732316      -1.30895432
Cr       0.71428000       1.49188000       8.67499000       3.09709463       0.51393371       1.75645164
Cr      -0.01813000       0.07200000       0.11324000      -0.40757028      -1.26698292      -1.57897486
Cr       7.81108000       1.43077000       4.37691000       0.33480259       0.53344072       1.05891427
Cr       2.79935000       2.90637000       4.41823000       0.53887141       3.77274266       0.36649244
O       -2.65247000       1.39593000       8.37069000       0.28941220       0.39128382      -0.01649732
O        8.53747000       1.45405000       0.51217000      -0.36508327       0.63435025       0.41368963
O        2.23574000       0.16610000       8.30788000       0.51452227      -0.38910714      -0.51023735
O        3.44967000       2.93831000       0.43890000       0.21910040      -0.42934106       1.87081480
O       -0.13429000       1.41711000       6.97651000      -1.48016840      -0.21041346       1.58939914
O        5.85609000       1.79715000       1.57145000      -1.14757927       0.48250974       0.10294250
O        4.92855000       2.95175000       7.20013000      -0.46280034      -0.27297407      -1.16425556
O        0.92224000       2.91451000       1.73271000       0.83256775      -0.07035948       2.10660840
O       -1.99500000       0.05690000       5.65149000      -0.99929482      -1.71880787       1.88652536
O        8.00595000       2.86893000       3.17960000       0.24354436       0.90685057      -2.14354539
O        2.91849000       1.56691000       5.66171000      -0.95100743      -2.32201646       1.95032496
O        3.04303000       1.55091000       3.20830000       1.07602495      -1.90719743      -2.04137805
Zn       5.84168000       2.88834000       5.35777000      -1.18025230       0.38093825       0.63001280
Zn       0.08171000       2.77610000       3.58853000       0.79574947       0.62618509      -1.42612714
Zn       0.62089000       1.40981000       5.33976000       1.45725293      -0.33573595      -0.78481315
Zn       5.32743000       1.62364000       3.34464000      -1.62193663      -0.21676286       1.69498819
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.28322769 magmom=26.868597 free_energy=-158.29892551 stress="-0.06566860108560635 -0.006677543000632456 -0.015671433881904263 -0.006677543000632456 -0.06568105333945964 0.004363076741507774 -0.015671433881904263 0.004363076741507774 -0.07495126225224719" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.38684000       2.83808000       7.50735000      -1.55890249       0.28838226       1.23666228
Cr       7.13690000       0.41068000       1.45149000      -0.48972378      -1.75997330      -1.67540733
Cr       3.57546000       1.36962000       7.52595000       0.49357767       1.31237805      -0.28944567
Cr       2.16956000       1.46631000       1.37682000       2.31358109       0.55664926       0.65161508
Cr       0.74052000       1.56239000       8.71973000       2.49203266      -1.16847569       0.78181523
Cr      -0.01852000       0.11587000       0.05276000       0.60254557      -0.84705239       0.06132893
Cr      -1.96060000       1.34760000       4.43681000      -0.65542768       0.97983463       0.51008921
Cr       2.89921000       0.02689000       4.40722000       0.34542820      -2.65135500      -1.92058406
O       -2.55893000       1.48557000       8.47928000      -1.79913946      -0.61653741      -2.44252908
O        8.59909000       1.59895000       0.55149000      -0.88768774      -0.36787680       0.16886581
O        2.38451000       0.07906000       8.19755000      -1.09389783      -0.74130199       0.58764670
O        3.49700000       2.79770000       0.51813000      -1.43612801       1.49979392       0.09288042
O       -0.24717000       1.33705000       7.08607000       0.91215120       0.43542339      -1.46401737
O        5.68498000       1.74070000       1.55219000       1.57415963       0.89974104       1.24661545
O        4.85173000       2.81191000       7.14102000       0.55596917       1.09367643       0.33847058
O        1.00566000       0.04412000       1.85746000      -0.97895785      -0.76966366      -0.81995382
O       -2.20407000       2.85919000       5.80242000      -0.44666327      -0.18881521      -0.88423401
O        8.06461000       2.91912000       3.06176000      -0.08668771      -0.67979697       0.71650862
O        3.02698000       1.31070000       5.69578000      -1.43026237       2.59458212       0.96207886
O        3.02785000       1.46869000       3.00801000       1.27194862       0.19269924       2.21811068
Zn       5.70045000       2.91625000       5.41811000      -0.43636293       0.03521546      -0.65797298
Zn       0.06640000       2.82761000       3.52518000       1.18502414       0.31009313      -0.00589568
Zn       0.71815000       1.48845000       5.36294000       0.53320845      -0.40269593       0.22645007
Zn       5.22867000       1.51265000       3.40415000      -0.97978529      -0.00492459       0.36090207
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.23394675 magmom=26.8605906 free_energy=-159.24502562 stress="-0.06023632666154556 -0.0017057660775472978 0.003912470777953322 -0.0017057660775472978 -0.06011542251933977 0.007864693958465232 0.003912470777953322 0.007864693958465232 -0.04353056887397068" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.48374000       2.83636000       7.46831000       0.27311929       0.37125396       1.23939609
Cr       7.16194000       0.35704000       1.31030000       0.28807352      -2.28837167       0.40384867
Cr       3.62047000       1.42333000       7.54397000      -1.36313352       0.19038154       0.46274456
Cr       2.17070000       1.50607000       1.32380000       2.29646999      -0.70706801       0.35042950
Cr       0.88992000       1.58172000       8.81529000      -1.44274007      -0.76121134      -0.61359451
Cr      -4.04936000       0.10068000       8.84622000      -0.41322712      -0.76296608       1.20845703
Cr      -1.90339000       1.31277000       4.51594000      -1.06340430      -0.26661134      -0.88397300
Cr       3.02276000       0.00831000       4.34362000      -0.72650894      -2.05699241       1.99035842
O       -2.75547000       1.48951000       8.26957000       0.62626057      -0.32700655       0.42287276
O        8.51324000       1.63259000       0.58698000      -0.29052413      -0.05216581      -0.30769251
O        2.34862000       2.87504000       8.21856000       0.54365011       1.39813422      -0.02673600
O        3.42443000       2.87398000       0.59021000      -0.65807720       0.90269370      -0.58104572
O       -0.23027000       1.34998000       7.17429000       0.63006660       0.30728573      -1.48768490
O        5.85477000       1.77212000       1.61038000       0.77834523       0.02073566       2.02068794
O        4.82395000       2.88751000       7.20935000       0.40607687       0.56834555      -0.80796002
O        0.99227000       0.02253000       1.76686000      -0.61444139       0.11096724      -0.21985078
O       -2.42667000       2.64649000       5.81993000       0.68448189       1.37327752      -0.40831244
O        7.98710000       2.94132000       3.01994000       0.62422661      -0.21543823       1.21120751
O        2.89706000       1.37254000       5.79545000      -1.31695313       0.81851192      -1.35605579
O        3.16490000       1.39629000       3.10503000      -0.69388821       1.44052248      -1.89086679
Zn       5.52966000       2.94856000       5.43278000       0.38325755      -0.19168091      -0.65024706
Zn       0.11051000       2.89905000       3.47432000       0.14049798       0.09297359       0.18933050
Zn       0.85436000       1.54673000       5.36480000      -0.21531325      -0.41074873       0.60567316
Zn       5.08800000       1.39702000       3.51783000       1.12368505       0.44517796      -0.87098663
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.59641043 magmom=26.9502897 free_energy=-158.60613344 stress="-0.07355696785236726 0.007083556589618163 0.004968765401173429 0.007083556589618163 -0.07142530165797811 7.123715233281228e-05 0.004968765401173429 7.123715233281228e-05 -0.05164174517706207" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.55665000       2.84995000       7.48355000       1.57328640       0.79726027      -0.74305974
Cr       7.20235000       0.20208000       1.24499000       1.10620173      -0.78206745       3.00405388
Cr       3.59354000       1.49598000       7.54944000      -1.58213825       1.01003875      -0.89748352
Cr       2.27670000       1.51752000       1.31726000      -1.03433660       0.06997259      -0.75886975
Cr       5.00734000       1.56845000       0.02166000      -1.84806530      -0.33433797      -0.08796405
Cr      -4.05044000       0.04296000       8.84605000      -1.03144442      -0.22281034      -0.14469693
Cr      -1.93044000       1.27714000       4.53001000      -0.69033624       1.30821981      -0.28467145
Cr       3.07993000       2.86991000       4.36328000      -1.79223251       2.14181394       0.02899315
O       -2.87907000       1.45733000       8.15349000       1.64142028       0.09408568       0.60851582
O        8.42312000       1.59393000       0.53049000       0.46856417       0.15733789      -0.01691466
O        2.30850000       2.93000000       8.27586000       1.04594458       0.90272044      -0.39845617
O        3.34184000       0.09726000       0.51386000       0.68850954      -0.59933753       0.01541230
O       -0.09643000       1.43922000       7.10375000      -0.94873450      -0.05177137       0.19062712
O        6.09418000       1.73322000       1.84553000      -1.86146770      -1.27809221      -0.55127347
O        4.83405000       0.08474000       7.21866000      -0.69930299      -0.89444787      -1.27347495
O        0.93323000       0.00734000       1.59759000       1.08677912       0.33099586       2.45684963
O       -2.40358000       2.71384000       5.72733000      -0.15158040       0.90825496       1.11075865
O        7.97371000       2.93024000       3.19548000       0.97662513      -1.18363764      -1.80817046
O        2.71078000       1.56073000       5.71983000       2.34067949      -1.41231332       1.20890857
O        3.13942000       1.48931000       3.01862000       0.16671239      -0.96644732      -0.11971383
Zn       5.40349000       0.00530000       5.40321000       1.88507776      -0.58691048       0.48343792
Zn       0.15880000       0.00549000       3.45691000      -0.00038650      -0.05258636      -0.06135584
Zn       0.93723000       1.57639000       5.37428000      -3.10142137      -0.28102330      -0.14566054
Zn       5.02721000       1.32112000       3.58528000       1.76164620       0.92508296      -1.81579168
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.86780321 magmom=26.863448 free_energy=-159.88245986 stress="-0.046809144258111 -0.000223359475699572 0.0035651582577380728 -0.000223359475699572 -0.058649317041638366 0.011444864674684935 0.0035651582577380728 0.011444864674684935 -0.06061421619765531" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.52591000       2.91105000       7.45877000       1.97901016       0.95929184       0.76041443
Cr       7.29856000       2.95863000       1.37351000      -0.91108805       0.31745449       0.41927647
Cr       3.48714000       1.61851000       7.50139000       0.31059849      -0.47078464       1.59910088
Cr       2.32228000       1.52770000       1.27740000      -1.04491102       0.29094476      -0.69768362
Cr       4.95124000       1.54293000       0.05020000      -0.25712066       0.46541789      -0.18733281
Cr       5.77035000       2.93728000       8.84816000       0.57599652       0.77215134      -0.19419262
Cr      -2.01630000       1.30798000       4.49754000      -0.02045706       1.71742898      -0.83443720
Cr       3.00807000       2.86844000       4.39072000      -1.02565111       1.46870956      -0.93751870
O       -2.72047000       1.45129000       8.22046000       0.34595971       0.03396797       0.43673250
O        8.43293000       1.55356000       0.46224000      -0.13864382      -0.36244180       1.11019207
O        2.32505000       0.18874000       8.35075000       0.07237313      -1.01860682      -0.14538601
O        3.46958000       0.14147000       0.42271000      -0.15051288      -1.30366527       1.02763038
O       -0.11845000       1.53058000       7.16495000      -0.19504847      -0.38037213      -0.96157352
O        6.00814000       1.46648000       1.83517000      -0.01336196       0.26035660      -0.45293096
O        4.72528000       0.09846000       7.12483000       0.38953806       0.19885964       0.57100804
O        1.04035000       0.05777000       1.71898000      -0.01110974      -0.22242011      -0.52274191
O       -2.28284000       2.92865000       5.76782000      -1.31435525      -1.75971735      -0.22257031
O        8.09227000       2.78139000       3.16236000       0.42017906       0.42035791      -0.50739913
O        2.92839000       1.49491000       5.75036000      -1.77982342      -0.79612613      -1.42106226
O        3.09680000       1.46494000       2.98182000       0.93924051      -0.48323464       1.38328326
Zn       5.37514000       2.95002000       5.37731000       1.94458904      -0.54472351       0.39392481
Zn       0.21080000       0.06744000       3.45789000       0.11092934      -0.13749775       0.49610934
Zn       0.87461000       1.58815000       5.36950000      -0.81824437      -0.28541196       0.54715359
Zn       5.06758000       1.30108000       3.56684000       0.59191380       0.86006115      -1.65999673
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.66537791 magmom=26.8588041 free_energy=-158.67368937 stress="-0.05192069944102882 -0.010785485230318498 0.0015658079623876635 -0.010785485230318498 -0.07398545191653817 -0.0032973321239465688 0.0015658079623876635 -0.0032973321239465688 -0.06964071761594388" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.38732000       0.06459000       7.45045000      -0.86737906      -0.25640310       0.60167488
Cr       7.33975000       2.76291000       1.53610000      -2.20064185       0.87295137      -3.51672322
Cr       3.37749000       1.71131000       7.50653000       0.66637067      -1.77206449       0.70606366
Cr       2.32074000       1.54657000       1.23494000       1.42661556      -0.53398047       2.66210428
Cr       4.87575000       1.52741000       0.05289000       2.07303227      -0.32655258      -0.68160750
Cr       5.75021000       2.91245000       8.83700000       1.17609120       0.81510939       0.46752714
Cr       7.75166000       1.41719000       4.43201000       0.36481687      -1.24282439       0.59419317
Cr       2.86825000       2.92470000       4.36962000       0.17874922      -2.24861866      -0.36084428
O       -2.55594000       1.48697000       8.38303000      -0.67132230       0.42987721      -1.96222511
O        8.50899000       1.46176000       0.54341000      -0.57619060      -0.23525394       0.63450820
O        2.28196000       0.23567000       8.41380000      -0.13263558      -1.49987151      -1.14957574
O        3.64767000       2.95675000       0.47997000      -1.99557015       0.65732794       0.53013982
O       -0.16896000       1.56441000       7.15577000       1.06691211      -0.25782053      -1.18932550
O        5.89553000       1.22954000       1.66868000       0.82744557       0.93704973       2.06235181
O        4.68043000       0.12434000       7.20269000       0.55489361       0.38470856      -1.14520872
O        1.15743000       0.06718000       1.70777000      -1.24571753      -0.32280244       0.05106884
O       -2.29988000       2.90948000       5.74492000      -0.53544009       0.01652844       0.34166729
O        8.24134000       2.70450000       3.10500000       0.66312599       1.49652554       1.39429497
O        2.95166000       1.33610000       5.62716000      -1.46087278       2.30845902       2.06204275
O        3.15230000       1.39288000       3.15234000       0.02405826       0.99634332      -2.46605219
Zn       5.44157000       2.90335000       5.35687000       0.63456837      -0.12809473       0.83276510
Zn       0.27379000       0.12634000       3.49512000       0.26560176      -0.19985573      -0.25192529
Zn       0.75194000       1.58593000       5.37378000       0.03180839      -0.21916680       0.35644579
Zn       5.14925000       1.32653000       3.47406000      -0.26831992       0.32842883      -0.57336016
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.04427919 magmom=26.8657627 free_energy=-159.05616616 stress="-0.051432555606044206 -0.006890692796707672 0.01490983416551924 -0.006890692796707672 -0.055693559724673276 -0.010243482220958396 0.01490983416551924 -0.010243482220958396 -0.05277194681431717" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.29446000       0.15304000       7.46541000      -2.82634617      -1.62529863      -0.10953148
Cr       7.26716000       2.62548000       1.54071000       1.30846556       1.94094280      -0.83487495
Cr       3.32419000       1.68845000       7.54806000       2.73073270      -2.07031616      -1.07688400
Cr       2.37105000       1.52965000       1.32963000      -1.55828871      -0.58905701      -1.30180230
Cr       4.91208000       1.48815000       0.02744000       0.47902380      -0.51313402      -0.08698886
Cr       5.78846000       2.93943000       8.85154000       0.40678557       0.22413782      -0.30820330
Cr       7.70120000       1.46593000       4.40711000       1.05156343      -1.27773523       0.52807053
Cr       2.75800000       2.89653000       4.34026000       1.43922558       1.32149048       0.07487980
O       -2.56046000       1.58187000       8.27926000       0.40697780      -0.08882107      -0.17179255
O        8.56485000       1.37609000       0.69265000      -0.89807298       0.06520577      -0.47788543
O        2.16913000       0.00925000       8.30725000      -0.15327882       1.05840133       0.34753662
O        3.56665000       2.93115000       0.58396000       0.19238389       0.81246063      -0.63696281
O       -0.07390000       1.56903000       7.05928000      -0.16441601       0.74211890       1.53378940
O        5.95841000       1.20340000       1.70435000      -0.01669610      -0.32829818      -0.45936697
O        4.72982000       0.18054000       7.19967000      -0.83176891      -0.41569608      -0.81644857
O        1.07812000       0.01615000       1.61294000       0.23080912       0.27486938       1.70463868
O       -2.38547000       2.87620000       5.71189000       0.66218229       1.02862739       1.34284794
O        8.29380000       2.88934000       3.22513000      -0.82152642       0.50275480      -1.05273633
O        2.68681000       1.52547000       5.69481000      -0.47497907      -0.71850727       0.58041765
O        3.14880000       1.46131000       3.01696000       0.73115677      -0.34171664       1.21890388
Zn       5.53728000       2.84991000       5.36389000      -0.67215014       0.22503296       0.55378557
Zn       0.35385000       0.17361000       3.53377000      -0.63390508      -0.40261256      -1.41242824
Zn       0.63565000       1.57391000       5.37859000       0.92745415       0.07705601      -0.75933208
Zn       5.22184000       1.37196000       3.37510000      -1.51533225       0.09809458       1.62036779
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.2334126 magmom=26.84619 free_energy=-158.24300231 stress="-0.06897698545546022 -0.00047768251019532045 0.006720969093047448 -0.00047768251019532045 -0.06476076094419066 -0.018062599325378948 0.006720969093047448 -0.018062599325378948 -0.0473640963392093" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.35029000       0.15904000       7.46743000      -0.51861338      -0.01888826       1.25656134
Cr       7.24855000       2.59781000       1.49482000       2.18667941       2.38413132      -0.92133032
Cr       3.41374000       1.54842000       7.52340000      -0.14833622      -0.02705132      -0.31585441
Cr       2.34556000       1.48293000       1.38047000      -0.63372362       0.71567797      -1.59795903
Cr       0.93740000       1.40818000       8.84438000      -1.38807065      -0.46312889       1.15597513
Cr      -4.00993000       0.03397000       8.85528000      -0.85927714      -0.09327351      -0.84693604
Cr       7.72983000       1.46820000       4.44147000       0.57688447       2.28326465       1.12243567
Cr       2.73845000       2.90915000       4.33193000       1.22785870       1.75044493       1.85704370
O       -2.56309000       1.66717000       8.12363000       0.01589876      -0.17319597       1.23882673
O        8.48899000       1.31057000       0.72240000      -0.68002148      -0.48205716      -1.06195262
O        2.03709000       2.82087000       8.24740000       2.37419375       1.18149016       0.22198830
O        3.51472000       0.09971000       0.55311000       0.32958981      -0.61482743       0.28272535
O       -0.03981000       1.67656000       7.27721000      -1.27100573      -0.56464708      -2.66524048
O        6.05084000       1.15866000       1.62278000      -1.67659720      -0.20541615       1.33494056
O        4.64664000       0.12053000       7.13545000       0.61270547      -0.98779334      -0.32330679
O        1.01869000       2.95973000       1.70488000       1.10328135       0.21150890       0.54759978
O       -2.30127000       0.05197000       5.81684000      -0.14121769      -0.44591315      -0.90728645
O        8.07498000       0.15974000       3.17729000       0.70191280      -2.43333469      -0.84802797
O        2.36702000       1.70254000       5.85691000       1.81706676      -1.21215171      -0.74612919
O        3.20535000       1.51077000       3.08640000       0.28338901      -0.93842686      -0.07431988
Zn       5.60628000       2.80199000       5.38744000      -0.58424159       0.41641550       0.20889513
Zn       0.41747000       0.20368000       3.51723000      -2.25955386      -0.41338481      -1.14687936
Zn       0.53446000       1.56580000       5.34847000      -0.34604595       0.32093178       1.30851525
Zn       5.23875000       1.42971000       3.36143000      -0.72275578      -0.19037484       0.91971560
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.8427594 magmom=27.025259 free_energy=-158.85709206 stress="-0.07294690747118909 -0.005025369853405865 0.017574861562978064 -0.005025369853405865 -0.08382716745856537 1.0866729531546039e-05 0.017574861562978064 1.0866729531546039e-05 -0.05600189496910677" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.45401000       0.15497000       7.53086000       0.37615001       0.73875734       0.72669222
Cr       7.33145000       2.70770000       1.38028000      -1.89947577      -0.37073136      -1.79473451
Cr       3.51915000       1.36151000       7.44421000      -2.35441503      -0.28781653       0.54672552
Cr       2.27761000       1.46686000       1.34009000       2.33418938       1.61743230       0.36509241
Cr       0.96507000       1.29355000       8.83272000      -0.84739439       1.52567222      -0.55336966
Cr      -3.98483000       0.09860000       8.81924000      -1.41826681      -0.66451803      -0.25354818
Cr      -2.03684000       1.57652000       4.52617000      -0.00834638       0.54358093      -2.52776683
Cr       2.81052000       0.05054000       4.44075000      -0.04848402      -0.51048484       2.35022802
O       -2.65510000       1.71896000       8.22986000       0.61540230      -0.78593440       0.41031571
O        8.35499000       1.17590000       0.48428000       0.43261909       0.85860445       0.79135782
O        2.26167000       2.84235000       8.27742000       0.80576253      -1.11139006       0.16624220
O        3.50697000       0.17264000       0.53048000      -0.65884470      -1.31265121       0.41109803
O       -0.24457000       1.68655000       7.22834000       1.09110450      -0.82243862      -1.18366309
O        5.91529000       1.08924000       1.67065000       0.84737180       0.97506511       0.86991051
O        4.68160000       2.80261000       7.10755000       1.75855709       0.58199202      -0.59447020
O        1.11533000       0.02311000       1.72719000      -1.03859266      -0.12821295       0.11562571
O       -2.15549000       0.16041000       5.75655000      -1.01250616      -1.14398032       1.01475539
O        7.88499000       0.04274000       3.11538000       1.66130075       0.17019627       1.52001696
O        2.41119000       1.66557000       5.85084000       0.33052032      -1.24164970      -0.82329235
O        3.25042000       1.44950000       3.28596000      -0.52373046       1.26597302      -2.87809328
Zn       5.64782000       2.76748000       5.41256000      -0.22956304       0.49960755      -0.03131819
Zn       0.38640000       0.21450000       3.45353000      -1.61379648      -0.36709696       0.12079303
Zn       0.39298000       1.57730000       5.35802000       1.42349901       0.33656354       0.95406053
Zn       5.22150000       1.49183000       3.42487000      -0.02306089      -0.36653977       0.27734224
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.01807149 magmom=26.9862526 free_energy=-158.03020068 stress="-0.06958626257093366 0.0007309452745698186 0.0014960613011586396 0.0007309452745698186 -0.0857096882249051 -0.006287068073038256 0.0014960613011586396 -0.006287068073038256 -0.09225448240294284" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.52334000       0.16768000       7.61958000       0.38604428      -1.22364037      -0.87633661
Cr       7.32603000       2.80493000       1.22688000      -1.10282596      -1.31071523       2.93737532
Cr       3.52660000       1.18741000       7.37014000       1.25069405       0.66517542       1.52210300
Cr       2.32140000       1.52430000       1.34037000       0.15717182       0.56333825       1.05166650
Cr       0.94386000       1.23893000       8.81397000      -0.40668403       1.01323993      -0.04127274
Cr       5.83332000       0.11790000       8.77324000       0.00441868      -1.54565819       0.67074282
Cr      -1.94395000       1.68497000       4.50723000      -1.14679107      -3.49002257      -0.34953999
Cr       2.89533000       0.12781000       4.61804000       0.47745321      -3.37081478      -4.91820637
O       -2.70719000       1.64342000       8.43333000       1.50861180      -0.10387081      -1.39197404
O        8.37778000       1.19476000       0.35501000       0.27638914       1.49553920       1.44289203
O        2.52441000       2.71070000       8.33681000      -1.95305207      -0.97697724      -1.95941919
O        3.44140000       0.08823000       0.55053000       0.10050405      -0.05002612       0.08945610
O       -0.31664000       1.57406000       7.09351000       0.76689352       0.64225268       1.83215446
O        5.91975000       1.18668000       1.74159000       1.10699890       0.50561822      -0.61200133
O        4.94642000       2.60021000       7.12184000      -1.67087371       0.52769028      -0.74861766
O        1.04056000       0.06039000       1.62398000      -0.39915953       0.34480092       1.71027262
O       -2.17252000       0.12878000       5.77460000      -0.93379187       0.81462111       0.92011589
O        7.96395000       2.92487000       3.18879000       1.01579470       2.54927410      -2.44208097
O        2.62570000       1.46088000       5.72959000      -1.35224593       2.87897264       2.73988013
O        3.11675000       1.53270000       3.13812000       0.45651469       0.22138493       0.75990583
Zn       5.67593000       2.76097000       5.41535000       0.37727314       0.73153842      -0.45481356
Zn       0.28714000       0.20586000       3.41138000      -0.53341070      -0.32410196      -0.12248532
Zn       0.31244000       1.60508000       5.38439000       2.28481672       0.05494637      -0.90281413
Zn       5.19859000       1.53245000       3.51679000      -0.67074382      -0.61256521      -0.85700278
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.95011162 magmom=26.8576128 free_energy=-158.95519442 stress="-0.0698743068751687 0.008979974862456813 -0.007541319679204247 0.008979974862456813 -0.04327272746333162 0.0029851045683165173 -0.007541319679204247 0.0029851045683165173 -0.059236169656882824" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.54341000       0.11417000       7.63097000       2.12077982      -0.96582177      -0.27087804
Cr       7.26316000       2.82350000       1.23943000       0.98621152       0.21771562       0.17745399
Cr       3.57921000       1.08958000       7.38092000      -0.31987012       0.90904209       1.63058725
Cr       2.35892000       1.59734000       1.40170000      -1.68618168      -0.46624805      -0.44966006
Cr       0.90868000       1.25019000       8.81077000       0.70720066       0.36647134       0.64202142
Cr       5.79890000       0.05174000       8.78117000       0.70076399      -1.00630589       1.70595217
Cr      -1.93796000       1.64226000       4.43817000      -1.04297777       0.25152207      -0.62306450
Cr       2.96349000       0.07378000       4.56039000      -0.77476887       0.79955472      -0.87295228
O       -2.61664000       1.52648000       8.41469000      -0.95037111       0.90450688      -0.22388512
O        8.52628000       1.41105000       0.49076000      -0.31899502      -0.69148327      -0.15099498
O        2.37874000       2.48093000       8.17252000       0.65907445       1.45960690       0.39817091
O        3.45756000       0.04950000       0.57430000      -0.18498632       0.65980928       0.86484836
O       -0.22177000       1.54977000       7.31963000      -0.92056401       0.27983970      -2.80695172
O        6.08101000       1.35108000       1.59950000      -1.20743292      -0.32928511       1.79213384
O        4.93215000       2.57057000       7.12382000      -0.82288563       0.32318834      -0.96282962
O        0.92371000       0.14776000       1.68310000       1.58274833      -0.18504807      -0.09278303
O       -2.29151000       0.18051000       5.86924000       0.18745938      -0.19348606      -1.33103781
O        8.15075000       0.20812000       2.99775000      -0.94054177      -0.75204070       0.79861686
O        2.64773000       1.57143000       5.84446000      -0.82129674      -0.72430959      -1.38452266
O        3.06568000       1.63235000       3.15144000       1.22678960      -0.76871822       0.93439348
Zn       5.70625000       2.79307000       5.38649000      -0.10066471       0.71320281       0.12602164
Zn       0.18599000       0.18363000       3.39627000       0.32992348      -0.08797787       0.60170392
Zn       0.35184000       1.63172000       5.36472000       1.75740729      -0.05583528       1.17751882
Zn       5.15380000       1.53321000       3.56350000      -0.16682186      -0.65789987      -1.67986283
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.96914154 magmom=26.8549174 free_energy=-158.98019468 stress="-0.06994694550844366 0.005258650863219487 0.01920095995074453 0.005258650863219487 -0.07229694649530115 0.004108689463158593 0.01920095995074453 0.004108689463158593 -0.026091239228748085" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.46172000       0.01594000       7.59866000       0.02216575       0.88421306      -0.48439680
Cr       7.25535000       2.85582000       1.29954000      -0.15391786       0.65182977      -0.64861687
Cr       3.60910000       1.07663000       7.45676000      -3.44182288       2.30794076      -0.61658809
Cr       2.29712000       1.64541000       1.45993000       1.71165026      -0.35804314      -0.58771601
Cr       0.90432000       1.30237000       8.83890000      -0.11256983       0.21662954       0.03158538
Cr       0.00532000       2.88668000       0.02341000       0.55328128       1.07730034      -0.51256057
Cr       7.85839000       1.60616000       4.33869000      -0.39150978       1.78434856       0.68498349
Cr       2.96999000       0.05184000       4.44327000      -1.15284830       0.78007456       2.27589153
O       -2.68937000       1.52620000       8.34611000       0.47204764      -0.15343040       0.08701848
O        8.63945000       1.50491000       0.60765000      -1.33554921      -1.63617124      -0.26028110
O        2.25694000       2.51773000       8.11210000       2.05376792       1.33983705       0.96773160
O        3.49787000       0.14020000       0.70708000      -0.86322506      -0.17373054      -0.38492280
O       -0.21430000       1.53565000       7.21888000      -0.29332577      -0.45012576      -0.85392035
O        6.01729000       1.41973000       1.64975000      -0.30150752      -0.69003467       1.21985272
O        4.76475000       2.61886000       7.08241000       1.95952755      -0.46341190       0.00538074
O        1.08899000       0.19369000       1.69500000      -1.38727158      -0.69497334       1.17850955
O       -2.27240000       0.19281000       5.72306000       0.62423316      -0.82425496       0.51953756
O        8.10144000       0.30559000       2.96537000      -0.16896538      -1.90506478       0.26304901
O        2.57209000       1.57850000       5.72801000       0.11782756      -1.26891731       0.52781390
O        3.19336000       1.55236000       3.27775000      -0.37315924      -0.27661345      -3.22064387
Zn       5.72086000       2.86414000       5.34669000      -0.61955217       0.31388462       0.47141344
Zn       0.11394000       0.15472000       3.42438000       0.94366077       0.00025573       0.09986773
Zn       0.48009000       1.65618000       5.37569000       1.19588707      -0.15144881       0.30314406
Zn       5.10999000       1.49616000       3.53904000       0.94117560      -0.31009370      -1.06613272
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.80733074 magmom=26.8663166 free_energy=-158.8176558 stress="-0.05911758270614755 0.011244874251756404 0.009125164454528035 0.011244874251756404 -0.07339631737434975 0.005367995680592071 0.009125164454528035 0.005367995680592071 -0.055174055452051694" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.36862000       2.90720000       7.51624000      -2.18911075       0.69160758      -0.01548619
Cr       7.25252000       2.92753000       1.34035000      -1.04884343      -0.87231169      -0.66945378
Cr       3.48866000       1.19758000       7.48328000       1.50640738       1.25516598      -0.52059770
Cr       2.29148000       1.66136000       1.49248000      -0.01180777      -0.77483781      -3.51435964
Cr       4.96267000       1.38993000       0.03097000      -0.94024444       0.51470822      -0.48365226
Cr       0.04495000       2.79492000       0.11621000      -0.72733483       1.52484014      -1.09948477
Cr       7.75203000       1.64228000       4.26862000       0.36049233      -2.67780829       1.87415431
Cr       2.90471000       0.05806000       4.41236000       0.39545181      -2.94856649      -1.93931674
O       -2.72551000       1.52245000       8.31776000       1.50705697      -0.67596477       0.01051533
O        8.57155000       1.35882000       0.65469000      -0.96821184      -0.29287176      -0.34353156
O        2.38648000       2.79673000       8.31574000      -0.40312007      -1.16739441      -0.18130762
O        3.45988000       0.23774000       0.71931000      -0.36310985      -1.06996783      -1.41215626
O       -0.25568000       1.42625000       7.03335000       1.61001671       0.33846614       1.15138927
O        5.86542000       1.35263000       1.77111000       1.74530549       0.39498917      -0.98903049
O        4.82852000       2.65664000       7.14296000      -0.23125016       0.55473474      -0.25865148
O        1.07794000       0.13596000       1.81814000      -1.09888522       0.32511678       0.24756047
O       -2.06585000       0.07185000       5.57775000      -0.98975189       0.57229224       1.68918626
O        7.90181000       0.06263000       3.06984000       1.36170023       1.52232923      -0.92403792
O        2.59532000       1.37371000       5.63189000       0.42212876       2.07565648       2.78581187
O        3.20981000       1.41026000       2.99416000       0.86165417       0.93170155       3.35762663
Zn       5.69875000       0.00363000       5.31414000      -0.14703463      -0.16948022       1.17177608
Zn       0.08943000       0.12106000       3.48473000       0.09186524       0.09288318       0.25302624
Zn       0.68422000       1.67663000       5.38265000      -0.65905241      -0.28286377      -0.63734062
Zn       5.11083000       1.43472000       3.47541000      -0.08432180       0.13757564       0.44736057
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.04934658 magmom=26.8510332 free_energy=-159.06313982 stress="-0.05333770639302541 -0.0036864153697679525 -0.022105444506059294 -0.0036864153697679525 -0.056963423304996964 0.007930539077305704 -0.022105444506059294 0.007930539077305704 -0.07903016818256646" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.38215000       2.87832000       7.41926000       0.40630143       0.39398619       1.56853655
Cr       7.20143000       2.93914000       1.35806000       0.26894749      -2.04988054      -0.81623909
Cr       3.45201000       1.38492000       7.48695000       2.88225518      -0.30974514       3.21167637
Cr       2.30165000       1.62113000       1.37903000      -0.51792422      -0.92286180      -0.41997460
Cr       4.92280000       1.49221000       0.05758000      -0.46823491       0.03166992      -1.38232661
Cr       0.03908000       2.78930000       0.13382000      -1.07111710       0.46135220      -1.36429927
Cr       7.67149000       1.56163000       4.31902000       0.88704663      -1.36771174       0.96714956
Cr       2.85395000       2.90926000       4.34457000       0.55063972       0.52192893       1.85791446
O       -2.56775000       1.43937000       8.34315000      -0.38405781       0.50304019      -0.17787675
O        8.41067000       1.20609000       0.59855000       0.90129255       1.83546697      -0.48343101
O        2.36703000       2.91187000       8.46208000      -1.04552357      -0.83228556      -2.47609666
O        3.43102000       0.15650000       0.46959000       0.24515733      -0.93467693       1.24489219
O       -0.05941000       1.38317000       7.15521000      -0.11275081       0.80110234      -1.04181843
O        5.96289000       1.37613000       1.63905000      -0.69998141       0.90181439       2.45703726
O        4.87007000       2.78058000       7.22011000      -0.58853789       0.40926381      -1.22071580
O        0.91804000       0.09170000       1.85158000       1.65363032       0.09132683      -0.27039740
O       -2.00267000       0.00221000       5.65300000      -1.55153726       0.61016191      -0.48914954
O        7.88498000       0.02626000       3.06155000       1.45057870       0.59509470       0.94225179
O        2.76734000       1.40656000       5.81835000      -1.14887052       0.28873996      -2.82095842
O        3.19086000       1.46002000       3.13286000      -0.19930052      -0.15383142      -1.41303490
Zn       5.65920000       0.09025000       5.33102000      -0.24391674      -0.62690759       1.45351447
Zn       0.07601000       0.09430000       3.57380000      -0.23250466       0.13746112      -0.04310805
Zn       0.85597000       1.68093000       5.34931000      -1.26798443      -0.73617401       0.95135577
Zn       5.12614000       1.38200000       3.44408000       0.28639250       0.35166528      -0.23490187
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.20162208 magmom=26.8562803 free_energy=-159.21290753 stress="-0.05938788358582445 -0.009365586967875946 -0.004230723075097315 -0.009365586967875946 -0.07681851641833669 0.008999171697313037 -0.004230723075097315 0.008999171697313037 -0.06579026994999328" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.37600000       2.87763000       7.40253000       0.74711043       0.76898781       0.85291524
Cr       7.17181000       2.87724000       1.34691000       1.06621603       1.38296234      -0.49159418
Cr       3.55862000       1.53739000       7.58410000      -1.30686654      -1.29042197      -2.04042064
Cr       2.28116000       1.52990000       1.25454000       0.13942091      -0.79341522       1.91342299
Cr       4.86815000       1.56847000       0.01975000       1.46546112      -1.85211397       0.11258138
Cr      -0.01901000       2.82548000       0.07154000       0.70008697       0.77833336      -0.66812182
Cr       7.66214000       1.41887000       4.43594000       0.83449218       2.59336521      -1.04454172
Cr       2.86337000       2.85031000       4.37262000       1.04727434       2.69296891      -0.34600950
O       -2.54604000       1.44510000       8.33403000      -0.45398149       0.05487215      -1.56072164
O        8.41984000       1.34092000       0.47764000      -0.77091901       0.36644462       1.74821314
O        2.15201000       2.88362000       8.26612000       1.42256668       0.96243044       0.72829951
O        3.51531000       2.89364000       0.40524000      -0.37655291       1.39357452       1.07536860
O        0.06844000       1.49282000       7.15589000      -1.83593068      -0.32145148      -1.85977788
O        5.95558000       1.49560000       1.73681000      -0.69610186      -1.13105723      -0.29877786
O        4.80513000       2.96027000       7.18216000       0.21045993       0.30594689      -0.43420538
O        1.03228000       0.04381000       1.70946000       0.05803272      -0.20044859       1.00048162
O       -2.20710000       0.00321000       5.67139000      -0.57297859      -1.04499013       1.48230816
O        8.02423000       0.10297000       3.10739000       0.10330372      -1.66572875      -0.85327972
O        2.85571000       1.50259000       5.69028000       0.04375969      -1.32578443       1.55017187
O        3.08772000       1.44594000       3.11692000       0.53626384      -0.76752897      -1.78211677
Zn       5.60700000       0.13424000       5.39985000      -0.51961365      -0.66436838       0.24566294
Zn       0.06154000       0.07935000       3.66115000       0.54479022       0.09254277      -1.14711386
Zn       0.94386000       1.65030000       5.34635000      -1.43739515      -0.74101473       1.06513427
Zn       5.14713000       1.35547000       3.43411000      -0.94889890       0.40589486       0.75212124
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.38422739 magmom=26.8544257 free_energy=-159.39523442 stress="-0.059881875421509086 0.00893662781251339 0.008095414582646742 0.00893662781251339 -0.06488661983975944 -0.0026766990382487547 0.008095414582646742 -0.0026766990382487547 -0.0323464062308704" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.33372000       2.92729000       7.43292000      -2.44227671       0.92523268       0.14981925
Cr       7.18765000       2.88721000       1.32975000      -0.41807591       1.21307092       0.55873778
Cr       3.59911000       1.61531000       7.57666000      -2.10243064      -0.40490940      -0.94202835
Cr       2.26646000       1.40848000       1.23477000      -0.12735539       0.13631132      -0.95312808
Cr       0.83512000       1.54449000       8.81647000       0.51072469      -1.24174849      -0.43313583
Cr       5.77697000       2.91429000       8.83514000       1.69013320       0.80840007       0.58920109
Cr       7.71911000       1.39227000       4.49677000       0.20374500      -0.01996715      -0.74744113
Cr       2.94215000       2.92594000       4.39329000       0.28569122      -0.79995647      -1.94031240
O       -2.67991000       1.46914000       8.14266000       1.25013848      -0.38688785       0.61044709
O        8.42442000       1.55536000       0.58186000      -0.57396936      -0.88550367       0.14327713
O        2.14601000       0.00468000       8.20883000       1.03127990       0.54440920       0.70954118
O        3.57999000       2.87931000       0.50614000      -0.56220332       0.77086985      -0.74625037
O       -0.13254000       1.53963000       6.97355000       0.66707936      -1.10728888       0.85615064
O        5.85581000       1.45702000       1.69537000       0.76851342      -0.14776212      -0.17851956
O        4.75844000       0.17589000       7.18688000       0.35136100      -0.74393508      -0.17337111
O        1.11447000       2.89488000       1.61947000      -1.50007336      -0.08559152       0.95278263
O       -2.44929000       2.84050000       5.81150000       1.15564369       0.44159115      -0.18464257
O        8.07796000       2.87548000       3.09888000      -0.31363750       0.08982165       0.36908584
O        2.96066000       1.42687000       5.70458000      -0.90443868       0.66456772       0.55887784
O        3.03289000       1.31673000       2.89299000       1.56607497       0.77164165       3.03498714
Zn       5.53107000       0.13873000       5.45771000      -0.22603147      -0.46519580      -0.72653286
Zn       0.07905000       0.07138000       3.69850000       0.70516238      -0.17564714      -1.43518160
Zn       0.95288000       1.58504000       5.38356000      -0.33111601      -0.33186338       0.16223099
Zn       5.12833000       1.35403000       3.47305000      -0.68393896       0.43034075      -0.23459473
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.56220407 magmom=26.8558876 free_energy=-158.57475197 stress="-0.06538910331726644 0.00702939004588426 0.00031707259574561885 0.00702939004588426 -0.07475718773139646 0.003713879021046317 0.00031707259574561885 0.003713879021046317 -0.053262494079703904" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.41705000       0.05501000       7.45741000      -1.29134701      -2.13257247       0.14323627
Cr       7.18566000       0.01064000       1.36375000       0.73429215      -0.32451281      -0.05990388
Cr       3.51240000       1.66660000       7.50578000       0.63680568      -0.26998360       2.43705096
Cr       2.24896000       1.28495000       1.22722000       0.07981406       1.52063602       1.23496983
Cr       0.90578000       1.44240000       8.72505000      -1.41068035       1.06306351      -0.13049188
Cr      -4.00134000       0.09684000       8.77947000      -1.17184541      -0.94171184       1.76831459
Cr       7.79426000       1.37308000       4.50977000      -0.64193804      -1.86230647       0.61254199
Cr       3.04863000       0.01327000       4.32155000      -1.12556640      -2.50908556       1.77005820
O       -2.70397000       1.44150000       8.11651000       1.02012287       0.43667932       1.16784355
O        8.42419000       1.63748000       0.67239000       0.18634792      -0.71597936      -1.21002722
O        2.33180000       0.15788000       8.30719000       0.26866757      -0.76057992      -1.04389003
O        3.55563000       0.05737000       0.44988000      -0.18342092      -1.54019604      -0.21102050
O       -0.26520000       1.43663000       7.01247000       2.11064172       1.34182908      -0.29472577
O        5.89075000       1.40704000       1.53122000      -0.21105239       1.34368709       2.75371289
O        4.76691000       0.20855000       7.26410000      -0.45436759      -0.24149534      -1.97685449
O        0.95625000       2.76206000       1.61153000       0.87605486       0.43717497       1.43804141
O       -2.42052000       2.77540000       5.86978000      -0.20552028       0.98182382      -1.43294256
O        7.97342000       2.68952000       3.16073000       0.61601818       2.12140100      -0.26000552
O        2.94327000       1.42565000       5.75048000      -1.45835021       0.72815200      -1.33482346
O        3.16652000       1.36712000       3.08812000      -0.56181100       1.78081687      -2.49113838
Zn       5.43874000       0.11293000       5.46438000       1.25187235      -0.49463390      -0.07895000
Zn       0.13608000       0.05388000       3.67638000       0.04559642      -0.54253395      -1.53165635
Zn       0.93384000       1.49413000       5.42738000      -0.41117955       0.00162135       0.04754934
Zn       5.08108000       1.37972000       3.52348000       1.30084537       0.57870622      -1.31688899
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.78914214 magmom=26.9566079 free_energy=-157.80184485 stress="-0.06857074281557261 -0.00886516580981432 0.005023488412894959 -0.00886516580981432 -0.08267119664613697 -0.006214482760975762 0.005023488412894959 -0.006214482760975762 -0.08374426528768382" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.58636000       0.05025000       7.46331000       3.26671628      -0.71086838      -0.44265533
Cr       7.21309000       0.09658000       1.42854000       0.51782098      -0.15086080      -0.52158038
Cr       3.43702000       1.70109000       7.52269000       2.77956001      -0.69023768      -0.51677472
Cr       2.23605000       1.22194000       1.31023000       1.38200309       1.87793597       1.13231088
Cr       0.92472000       1.36269000       8.63983000      -0.50084015       1.44349199       3.42370477
Cr      -3.97355000       0.20741000       8.82215000      -2.89033399      -1.99888071       0.86906976
Cr      -2.02526000       1.27246000       4.51797000      -0.01766361       3.28866774      -1.50704722
Cr       3.10129000       2.93158000       4.31739000      -1.72576330       2.92928023       0.29606958
O       -2.59441000       1.49791000       8.36840000      -0.44379097       0.41255922      -1.34447952
O        8.47994000       1.59763000       0.50442000      -0.68024778       0.75936912       0.54641586
O        2.48715000       0.21299000       8.30973000      -1.69645471      -0.66630850       0.11803647
O        3.54412000       0.01233000       0.29789000      -0.50237092      -0.92456228       1.38750835
O       -0.08933000       1.48170000       7.11445000      -1.94177585      -0.06343056      -2.38941306
O        5.91683000       1.58547000       1.70980000       0.09183960      -0.23183254      -0.13621163
O        4.75244000       0.17430000       7.15786000      -0.03879137       0.50959993       0.15311504
O        0.91658000       2.72041000       1.75454000       0.59438388       0.33569760      -0.00525183
O       -2.29442000       2.86972000       5.67177000      -1.23300544      -1.80548487       2.89682253
O        7.88157000       2.84739000       3.25136000       1.07396544      -0.79022112      -1.65723328
O        2.72884000       1.57598000       5.60334000       1.07955538      -0.97437907       1.86893042
O        3.18855000       1.62821000       3.00674000       0.08137599      -2.36561834      -1.11174975
Zn       5.38820000       0.05108000       5.43547000       1.70898036      -0.23478230      -0.71876721
Zn       0.21303000       0.00473000       3.58004000      -0.32495333      -0.36534035      -0.42466485
Zn       0.87985000       1.38203000       5.46490000      -1.65632149       0.09462166      -0.80864199
Zn       5.10354000       1.44505000       3.52674000       1.07611190       0.32158403      -1.10751290
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.26837073 magmom=26.8601504 free_energy=-158.28050484 stress="-0.061504483288987465 -0.004855089650550467 -0.011430847949120191 -0.004855089650550467 -0.05317324034316605 -0.019604391595925603 -0.011430847949120191 -0.019604391595925603 -0.09311543733268787" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.59922000       2.94596000       7.45196000       2.80187675       0.55965916       2.12335506
Cr       7.25744000       0.18233000       1.47371000      -1.05423160       0.64894385      -3.17595017
Cr       3.49509000       1.69060000       7.51794000      -0.32692935      -0.28757518      -0.58786279
Cr       2.26741000       1.26048000       1.45227000       0.10976396       1.01586662      -4.54452235
Cr       0.87727000       1.35175000       8.71054000      -1.32676205       1.88614171       1.47107032
Cr       9.81920000       0.20937000       0.06650000       0.91538737      -1.19752100      -0.80988964
Cr      -1.99754000       1.29781000       4.46950000      -0.17485521       1.62512150       0.60465178
Cr       3.03860000       0.03986000       4.34142000      -0.87137937       1.07232472      -0.36154439
O       -2.65862000       1.61685000       8.47805000      -0.88222841      -1.57039631      -1.25273948
O        8.50340000       1.64166000       0.38691000      -0.93837643       0.76451970       2.27153523
O        2.30726000       0.15655000       8.32069000       1.01068859      -0.47729955      -0.22727226
O        3.54664000       2.83115000       0.34486000      -0.53886408       0.32771640       1.15927039
O       -0.14829000       1.55443000       7.03001000      -1.30546599      -0.73524663       0.45381186
O        6.00401000       1.75860000       1.80103000      -0.17213918      -1.39824512      -0.99296767
O        4.74434000       0.22738000       7.14563000       0.57137924      -0.17803693      -0.23739342
O        1.04192000       2.78980000       1.77134000      -0.71150802       0.02355954      -0.27196632
O       -2.30518000       2.77520000       5.77964000      -1.60508851       0.29130610      -1.62884575
O        7.98298000       2.95888000       3.11080000       2.01507487      -1.59893763       1.32311024
O        2.73385000       1.61084000       5.69155000      -0.28230796      -0.76910139       0.06461170
O        3.22102000       1.59771000       2.86927000       2.13870262      -0.27145066       4.29303988
Zn       5.41712000       2.92678000       5.35113000       1.30790570       0.29780054       0.71515063
Zn       0.28454000       2.88848000       3.47204000      -0.78483013      -0.14472854       1.23522788
Zn       0.74314000       1.25809000       5.44299000       0.32782484       0.31197824      -1.25259732
Zn       5.19820000       1.53734000       3.49382000      -0.22363763      -0.19639915      -0.37128344
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.53255378 magmom=26.8585898 free_energy=-158.54586712 stress="-0.07046915111869795 -0.0001927445239126036 0.01689295455234245 -0.0001927445239126036 -0.08100149030086261 -0.006770395560124753 0.01689295455234245 -0.006770395560124753 -0.037300535511596455" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.49321000       2.90073000       7.51421000      -3.08671567       0.39764754       0.07908128
Cr       7.25565000       0.27871000       1.39758000       0.60371761      -1.84779308      -0.54288458
Cr       3.55815000       1.66260000       7.47619000      -1.57754181       0.26456750       0.96711200
Cr       2.32084000       1.36981000       1.42814000       0.91936896       0.78701966      -0.67978492
Cr       4.82788000       1.42908000       0.00077000       1.58583394       0.23966046      -0.50772859
Cr       9.73015000       0.14607000       0.11718000       1.87776278       0.08607007      -1.14983476
Cr      -1.98714000       1.41117000       4.43223000      -0.12177095      -1.45710947       0.02126799
Cr       2.92450000       0.14564000       4.37374000      -0.05767889      -2.84738922       2.36642712
O       -2.88924000       1.52433000       8.37212000       1.62132269      -0.18426923       0.02221792
O        8.42109000       1.75019000       0.59275000      -0.25432757      -0.93609924      -0.21475375
O        2.17842000       0.06097000       8.33290000       1.10183249       0.85931398      -0.38569124
O        3.52438000       2.80965000       0.55659000      -1.07006205       0.61010170       0.22003630
O       -0.38784000       1.46064000       7.08283000       1.98208289      -1.13131830      -0.46173976
O        6.07845000       1.69893000       1.64521000      -1.73249470       0.54032015       1.34717366
O        4.80327000       0.24189000       7.19735000      -0.00779833      -0.77873512      -0.84622677
O        1.08339000       2.88445000       1.66021000      -0.53154567      -0.37600027       1.57262683
O       -2.46313000       2.73508000       5.75549000       1.02810615       1.53701492       0.59983520
O        8.30755000       2.84870000       3.10181000      -1.36631912       0.85855986      -0.37810461
O        2.76923000       1.52465000       5.75650000      -1.23654225       0.68479456      -0.38525963
O        3.40896000       1.49710000       3.24950000      -1.43003337       1.72015999      -3.54113432
Zn       5.50268000       2.86383000       5.28672000       0.35944327       1.01229507       1.76024570
Zn       0.32419000       2.80609000       3.43307000       0.26484991      -0.23363231       0.33040998
Zn       0.61414000       1.15498000       5.35753000       0.68994783       0.87101482       0.75628427
Zn       5.29828000       1.61309000       3.45359000       0.43856185      -0.67619404      -0.94957532
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.66002163 magmom=26.8693402 free_energy=-159.67387322 stress="-0.05031449299250691 -0.004472955769646442 0.016169137961247176 -0.004472955769646442 -0.06019513659601643 0.000518083854940745 0.016169137961247176 0.000518083854940745 -0.04137933662201146" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.54994000       2.86712000       7.55604000      -0.67747183      -0.38343443      -0.36814097
Cr       7.26351000       0.25731000       1.32205000      -1.47378083      -1.62428846       0.82319940
Cr       3.53533000       1.64873000       7.46878000      -1.63675047      -0.56745235       0.67608601
Cr       2.37595000       1.48645000       1.38591000      -1.91358357      -0.59595582       0.66284377
Cr       4.82674000       1.51032000       0.07820000       0.53762343      -0.24559979      -2.15140769
Cr       9.76784000       0.09354000       0.09328000       1.04799776      -0.24843233      -0.14795397
Cr      -1.98545000       1.44099000       4.40884000       0.04961896      -0.15548684       0.44968243
Cr       2.86495000       0.11105000       4.48406000       0.96632135      -0.67068207      -1.37865570
O       -2.81734000       1.42524000       8.31534000       1.52281629       0.00338662       0.15788511
O        8.36811000       1.70086000       0.67365000       0.55636641       0.12340325      -1.21233976
O        2.19300000       0.09451000       8.30851000       1.06005085       0.60880313      -0.11795777
O        3.45193000       2.91866000       0.66487000       0.38133989       0.30094852      -1.07912366
O       -0.27894000       1.27965000       7.18890000       0.49848379       1.04455017      -0.60460169
O        5.89069000       1.67499000       1.62539000       1.52165693       0.40619781       1.01758478
O        4.79920000       0.14158000       7.18804000      -0.27942767       0.21264150      -0.99198391
O        1.05438000       2.93262000       1.71355000       0.47543799       0.18850363       0.14973626
O       -2.35088000       2.93495000       5.74232000       0.36504112      -0.19608492       0.28739276
O        8.25013000       2.90048000       3.11879000      -0.79635558       0.66370402      -0.83708076
O        2.63424000       1.55331000       5.73826000      -0.31500926       0.39988435       1.03926702
O        3.23314000       1.58830000       3.13026000       0.11209880      -0.16632573       0.18203393
Zn       5.57254000       2.86660000       5.30870000       0.10026933       0.80010408       1.12484571
Zn       0.36470000       2.73513000       3.43763000      -0.72733888      -0.20771855       0.13509752
Zn       0.54691000       1.12065000       5.31447000       0.35101116       0.86025010       1.68793930
Zn       5.38483000       1.63203000       3.39909000      -1.72641597      -0.55091592       0.49565186
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.1281809 magmom=26.8640801 free_energy=-159.13841445 stress="-0.049157507529147444 -0.004247938012353251 -0.0017841732259035595 -0.004247938012353251 -0.06026382418549395 0.008222492938027024 -0.0017841732259035595 0.008222492938027024 -0.07882782482928614" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.62175000       2.82689000       7.55619000       4.37238660       0.72300812      -0.38732635
Cr       7.21088000       0.14205000       1.30015000       0.70167572       0.71678324      -0.61113967
Cr       3.43096000       1.61074000       7.48745000       0.90193559       0.07817608       0.50390489
Cr       2.33455000       1.56769000       1.37711000      -0.16329175      -0.50959169      -0.70132687
Cr       4.87173000       1.57481000       0.03727000       0.13362724       0.01290123      -1.14902538
Cr       0.00301000       0.03538000       0.04611000      -0.92366190       0.19150592      -0.63587469
Cr      -1.97672000       1.47122000       4.39892000       0.03905747       2.16706152      -0.22650342
Cr       2.86546000       0.03513000       4.53172000       0.44208214       1.83191539      -1.15310758
O       -2.57726000       1.34958000       8.34515000      -1.39640680       0.27016440       0.05842730
O        8.45296000       1.62469000       0.49946000      -0.90351571       0.18028484       0.64835795
O        2.32026000       0.21352000       8.30761000      -0.70938644      -0.83291269       0.18676382
O        3.49571000       0.09441000       0.54493000      -0.15340019      -1.01128372       0.57476515
O       -0.09789000       1.28883000       7.24195000      -1.77441727       0.35350326      -1.68662075
O        5.91122000       1.72021000       1.63409000       0.62556677      -0.71497095       0.41486507
O        4.73421000       0.07388000       7.13689000       0.34267631       0.51773898      -0.71482660
O        1.07267000       0.05637000       1.69564000      -0.35740098      -0.09957223       0.83910623
O       -2.11232000       0.11353000       5.74917000      -1.37067261      -1.54301788      -0.26727654
O        7.94442000       0.09663000       3.06006000       0.93801505      -1.18588949       0.18872246
O        2.50016000       1.62072000       5.82193000      -0.04537962      -1.15623242      -0.22407098
O        3.03056000       1.66726000       3.08572000       1.32474866      -1.00675906       1.75993335
Zn       5.62988000       2.91595000       5.37454000       0.05055379       0.48143695       0.25230982
Zn       0.37764000       2.65871000       3.46459000      -0.87043413       0.24330955      -0.49912345
Zn       0.49865000       1.13481000       5.34678000       0.42680358       0.53126866       1.45775245
Zn       5.39460000       1.61454000       3.39326000      -1.63116152      -0.23882802       1.37131379
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.97008363 magmom=26.8996663 free_energy=-158.98371739 stress="-0.05230683267501091 -0.0024274756038182733 0.007865709795283015 -0.0024274756038182733 -0.08217130036154377 -0.0017936465197982247 0.007865709795283015 -0.0017936465197982247 -0.07509878694267863" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.44713000       2.83546000       7.51572000      -0.23391449       1.41033427       0.22650474
Cr       7.19880000       0.05550000       1.26592000       1.87855034       0.97134760       0.27332007
Cr       3.36295000       1.57186000       7.51368000       2.58100343       0.46677365      -0.76103193
Cr       2.27955000       1.62501000       1.36631000       1.32147805      -0.95047100       0.99022391
Cr       0.86418000       1.63518000       8.75994000       0.08659974      -0.83022617       0.92110318
Cr      -3.99588000       2.94245000       8.80446000      -1.85115812       0.28251706      -0.37341656
Cr      -1.96727000       1.60830000       4.36900000      -0.27793475      -1.88316620      -0.74381280
Cr       2.88110000       0.04139000       4.52038000      -0.20047234       0.28276645       1.54542640
O       -2.60997000       1.36327000       8.40004000       0.35603022       0.80689769      -1.26694243
O        8.51041000       1.55226000       0.37133000      -0.85466144       0.15526880       1.34325287
O        2.30399000       0.18355000       8.35411000      -0.58461402      -0.76062823      -1.16483156
O        3.57998000       0.06232000       0.46634000      -1.10486800      -0.26382142       0.97316081
O       -0.23357000       1.42173000       7.12268000       0.14764601      -0.53435784       0.40517337
O        6.03207000       1.59102000       1.61183000      -1.75979196      -0.50054292       0.85092602
O        4.72000000       0.09534000       7.07922000      -0.22407438      -0.07060769       0.18795864
O        1.00052000       0.12321000       1.68424000      -0.16485077      -0.63850939       1.13325277
O       -2.07341000       2.95832000       5.67376000      -1.05568953       1.30157295       1.34232106
O        7.76209000       0.09681000       3.08710000       1.29837599       0.07256155      -0.15383358
O        2.46018000       1.51417000       5.83152000      -0.19549203       0.07616519      -0.02960645
O        3.02843000       1.54595000       3.33609000       0.76412109      -0.16388024      -3.20023735
Zn       5.69389000       0.04351000       5.45003000       0.02127388       0.13595870      -0.60041167
Zn       0.34203000       2.58206000       3.49240000      -0.39902485       0.70709639      -0.52829011
Zn       0.46466000       1.18140000       5.44080000       1.21705769       0.02653209      -1.29043748
Zn       5.31083000       1.57546000       3.48418000      -0.76558976      -0.09958130      -0.07977190
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.68099034 magmom=26.8991517 free_energy=-157.69489782 stress="-0.06415199224332609 -0.0007988821041221376 0.013253094798872753 -0.0007988821041221376 -0.09434509558910173 0.0038109538990471832 0.013253094798872753 0.0038109538990471832 -0.05130580662134201" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.25732000       2.95858000       7.47004000      -5.61454756      -0.37566095       1.68493274
Cr       7.28369000       0.00827000       1.25368000      -1.72253017      -0.44976167       0.72920365
Cr       3.43110000       1.54683000       7.48202000       0.12418385      -0.40160823       0.15270496
Cr       2.27825000       1.62934000       1.42005000      -0.07186484      -1.25719853      -0.57680953
Cr       0.91776000       1.63826000       8.66485000      -1.79677411      -3.12023356       3.61593819
Cr       5.82809000       2.90861000       8.66909000      -0.23499007       1.43555045       2.36747373
Cr       7.88701000       1.68600000       4.29904000      -0.79547743      -2.79144877       1.78550862
Cr       2.87762000       0.05283000       4.55383000       0.23211279      -2.27233635      -1.10432522
O       -2.72627000       1.56256000       8.30494000       1.49520564      -0.83605583      -0.18577025
O        8.49059000       1.47314000       0.44740000      -0.40435519       0.05405613       0.09733495
O        2.11834000       2.95221000       8.24244000       2.79543373       1.97256725      -0.91143598
O        3.57027000       2.92029000       0.51784000      -0.48289096       0.83735980      -0.20605172
O       -0.28835000       1.46201000       7.11130000       3.03722761       0.78036470      -0.20930380
O        5.88001000       1.33067000       1.64147000       0.68651937       1.29658107      -0.06565673
O        4.68716000       0.09476000       7.12661000       0.20259332      -0.40843880      -1.13036824
O        0.89837000       0.08665000       1.74669000       0.71679875      -0.02270953      -0.22989732
O       -2.20265000       0.02663000       5.76113000       0.61215175       0.93955344      -0.06644871
O        7.80359000       0.10931000       3.09978000       1.13097118       1.24777363      -1.50199308
O        2.49490000       1.41147000       5.82091000      -0.34241600       1.39542311       0.34399453
O        3.17268000       1.40230000       3.17401000      -0.08498235       1.31057056      -0.10846814
Zn       5.76841000       0.16377000       5.50468000      -0.71443954      -0.23242599      -0.53909568
Zn       0.27555000       2.52459000       3.51534000       0.00133487       1.02608651      -0.64742911
Zn       0.48577000       1.24008000       5.47657000       1.22887617      -0.21176213      -2.12543312
Zn       5.15351000       1.51944000       3.61741000       0.00185919       0.08375369      -1.16860473
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.41908527 magmom=26.8559716 free_energy=-158.42691032 stress="-0.0645167994514778 -0.004492042728976014 -0.019418731852712354 -0.004492042728976014 -0.0429104409011234 0.004928605877457578 -0.019418731852712354 0.004928605877457578 -0.05995885196604162" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.34540000       0.14859000       7.49947000       0.05129192      -0.67370765       1.41734891
Cr       7.26774000       2.90172000       1.29240000      -1.86953151      -0.03017211      -0.59915334
Cr       3.51706000       1.50081000       7.44339000      -1.43392675      -0.62515847       0.87269718
Cr       2.26375000       1.56152000       1.45311000      -0.09758451      -0.70001967      -2.91049759
Cr       0.92473000       1.49418000       8.78382000       0.45644608      -0.27982288       1.92382152
Cr       5.77182000       2.95057000       8.65779000       0.93780041       0.70142834       2.52677696
Cr       7.82247000       1.63327000       4.28877000      -0.49908767       1.12895488       1.27004723
Cr       2.86767000       2.92259000       4.53781000       0.21628492       0.98580137      -1.84139671
O       -2.66317000       1.66257000       8.19369000       1.21000092      -0.73461490       0.06958621
O        8.40039000       1.40858000       0.52999000       0.18687742      -0.13023359      -0.74477589
O        2.26677000       0.00477000       8.03115000       0.05815557       0.00624807       1.78808315
O        3.48932000       2.92322000       0.51261000       0.27144950       0.68422564       0.07638371
O        0.07479000       1.54828000       7.17063000      -2.91358437       0.47467333      -1.75492210
O        5.86363000       1.30020000       1.61762000       1.28595642       0.80778287       1.36422358
O        4.69380000       2.95343000       7.07915000       0.73183783       0.39998690      -1.20560658
O        0.97347000       0.02004000       1.69715000      -0.08868534       0.24704150       0.60143349
O       -2.18468000       0.23993000       5.82805000       0.24269961      -0.46605691      -2.18373845
O        8.05956000       0.24456000       2.98140000       0.73198278      -1.57636011       0.80434214
O        2.60319000       1.51068000       5.78471000      -0.19306478      -0.95874344      -0.55989672
O        3.25548000       1.49390000       3.00406000      -0.86126456      -0.11839000       2.37725852
Zn       5.80745000       0.27964000       5.52067000      -0.74212848      -0.67502882      -0.33798036
Zn       0.20709000       2.51875000       3.51468000       0.13213377       1.49945597      -1.60146038
Zn       0.57339000       1.28656000       5.38648000       0.60368392      -0.35773419       0.05424026
Zn       4.99114000       1.46546000       3.71578000       1.58225691       0.39044389      -1.40681473
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.6342988 magmom=26.9422668 free_energy=-158.64709766 stress="-0.07352661891994074 -0.0006595455246827679 0.004146025253247785 -0.0006595455246827679 -0.0821917298632448 0.009285411556293758 0.004146025253247785 0.009285411556293758 -0.04549586457802843" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.43494000       0.23153000       7.56162000       2.88437390      -1.22469367      -2.10429442
Cr       7.17009000       2.85343000       1.32116000       2.92762690       1.22144309      -0.71268907
Cr       3.52443000       1.43884000       7.43352000       0.32887666       0.39907467       0.05407094
Cr       2.25364000       1.47118000       1.36582000       0.95102144       0.70174318      -1.07772489
Cr       4.98948000       1.34395000       0.11648000      -0.65428680       1.26885439      -2.20206361
Cr       5.77155000       0.06024000       8.77674000       0.51649526      -0.71200619       0.26259339
Cr       7.75008000       1.62917000       4.32781000       0.94849096       1.75256070      -1.47708075
Cr       2.85970000       2.89498000       4.43385000      -0.51705771       2.25486836       0.08059452
O       -2.54723000       1.63473000       8.17906000      -1.26965196       0.88455260       1.00907259
O        8.39790000       1.36848000       0.44588000      -0.36308273       0.38802166       0.47215244
O        2.41732000       0.01729000       8.15149000      -0.83946752      -1.09837402       1.12891350
O        3.46934000       0.06774000       0.51132000      -0.43989044      -0.33124889       1.17207953
O       -0.00038000       1.72101000       7.14419000      -1.01908368      -0.76522432      -0.03199769
O        6.04707000       1.41428000       1.74221000      -1.43866275      -0.80633865       1.78208897
O        4.82306000       2.90588000       7.01596000      -0.35185208       0.18281527       0.67862159
O        1.04507000       2.95216000       1.64298000      -0.91012572       0.03610659       0.92980272
O       -2.04737000       0.30691000       5.60484000      -0.65096497      -2.22438948       2.16169991
O        8.27324000       0.13533000       3.01521000      -2.18754472      -0.07966960      -0.63406498
O        2.74648000       1.45982000       5.65666000      -0.60613686      -0.71030821       1.18360369
O        3.06699000       1.55431000       3.15169000       0.24876567      -1.79538219      -1.70403633
Zn       5.81145000       0.34810000       5.49952000       0.23652956      -0.90767496      -0.13144437
Zn       0.16351000       2.58099000       3.45754000       1.11223752       0.91140840      -0.93254176
Zn       0.67787000       1.30746000       5.28829000      -0.05965247      -0.05613783       1.77796027
Zn       4.92498000       1.44048000       3.74597000       1.15304252       0.70999911      -1.68531621
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.52659266 magmom=26.7909348 free_energy=-158.53500837 stress="-0.06055089058256217 0.009074828268771104 -0.017402913897269123 0.009074828268771104 -0.06926538459573059 -0.0019517585261221659 -0.017402913897269123 -0.0019517585261221659 -0.07449776228815634" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.38127000       0.23891000       7.50683000      -1.00007324      -1.04461783       0.17405161
Cr       7.21552000       2.86757000       1.34170000      -0.20400194       0.10979266      -0.10511636
Cr       3.53821000       1.40066000       7.42880000       0.37839326       0.31939022       1.78655576
Cr       2.27209000       1.43601000       1.26474000      -0.78880745       1.68690873       0.64322955
Cr       4.96493000       1.29005000       0.16756000       0.45161363       2.07264316      -0.70426193
Cr      -0.00972000       0.08042000       0.03284000      -0.40973726      -0.52644969      -1.12876438
Cr       7.75113000       1.67740000       4.32641000       0.66259502      -2.75611956      -0.20123043
Cr       2.83431000       2.95685000       4.33542000      -0.00209785      -2.48381168       0.58797623
O       -2.67014000       1.68827000       8.33639000       0.46860491      -0.66937516      -0.89633171
O        8.44015000       1.41176000       0.41132000      -0.44987071       0.36062577       1.30332731
O        2.33650000       2.83983000       8.45028000      -0.29706710      -0.65557335      -1.95695650
O        3.49724000       0.12534000       0.62659000      -0.78499527      -1.41455104      -0.36029616
O       -0.23462000       1.70662000       7.19668000       2.18325792      -0.53739341      -0.65336616
O        5.98775000       1.40398000       1.97675000      -0.18712750      -0.18803455      -0.96334713
O        4.87608000       2.91517000       7.17536000      -0.39691253      -0.11810512      -1.43880402
O        0.97554000       2.95470000       1.64777000       0.50099822       0.08672394       1.07482156
O       -1.99001000       0.08514000       5.64583000      -1.06714207       1.54074901       0.86280349
O        8.02791000       0.01706000       2.98000000       1.55491628       1.34292152       1.27804889
O        2.78764000       1.33417000       5.70159000      -1.13944783       1.32995407      -0.25678786
O        2.84876000       1.38839000       3.06099000       1.48486097       1.23330532       0.14083268
Zn       5.82366000       0.35438000       5.46381000      -0.36568794      -1.21287291       0.98849713
Zn       0.17343000       2.68013000       3.38223000      -0.25664514       0.62220821       0.22755238
Zn       0.75543000       1.31853000       5.27048000      -0.75914658       0.26393618       1.03776371
Zn       4.93648000       1.45816000       3.70430000       0.42352019       0.63774551      -1.44019767
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.71571446 magmom=26.8346129 free_energy=-158.73024087 stress="-0.058637747580594334 -0.009605242842899434 -0.003136570728070382 -0.009605242842899434 -0.07337327139457409 0.00572926661819381 -0.003136570728070382 0.00572926661819381 -0.0670517829778084" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.34679000       0.15775000       7.43730000       0.06702488      -1.31278723       2.12804355
Cr       7.26974000       2.90105000       1.36867000      -2.17592159       0.05535803       0.50108157
Cr       3.57986000       1.38465000       7.49300000      -1.36126881       0.95098955      -0.25178758
Cr       2.24874000       1.49043000       1.22158000      -0.03979958       0.02648102       1.16586566
Cr       4.95448000       1.34525000       0.17416000      -1.65140067      -0.81258582      -0.54622619
Cr      -0.01206000       0.06425000       0.07627000      -0.79435270      -0.00796540      -1.29266033
Cr       7.81202000       1.59799000       4.33771000       0.39488065      -0.39031319       2.25175091
Cr       2.80745000       2.91541000       4.27743000       0.25114432      -0.74516744       1.53681597
O       -2.76871000       1.61813000       8.36930000       1.10014766      -0.52294836      -1.38889886
O        8.45115000       1.51651000       0.58854000       0.14699562      -0.87748099      -0.06642593
O        2.09134000       2.65398000       8.50595000       2.02779804       2.07965100      -0.91968256
O        3.49555000       2.93001000       0.63208000      -0.08027939       0.25178139      -0.80469962
O       -0.09708000       1.56543000       7.21228000       0.46672508       0.29048686      -0.64472842
O        5.85208000       1.31608000       1.87315000       1.00080164       0.27328381       0.00267225
O        4.82753000       2.93129000       7.19224000       0.51902790      -0.15085773      -0.62118707
O        0.99034000       0.02899000       1.70259000       0.57471421      -0.05306909      -0.34857078
O       -2.09961000       0.05384000       5.76981000      -0.91794751       0.53520837      -1.50132575
O        7.88933000       0.11929000       3.16853000       1.41387942      -0.35176371      -1.76660860
O        2.67448000       1.42377000       5.71655000       0.50989955      -0.06785790      -0.15886411
O        2.86668000       1.38173000       3.00802000       1.46497261       0.94561127       0.31588608
Zn       5.82052000       0.29281000       5.46138000      -1.17280333      -0.73468779       0.32787836
Zn       0.17934000       2.81284000       3.34391000      -0.71676177       0.20049009       1.78305926
Zn       0.78817000       1.34211000       5.29971000      -1.26828363       0.29364174       0.51719239
Zn       4.97265000       1.51695000       3.60070000       0.24080740       0.12450153      -0.21858019
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.00849258 magmom=26.910468 free_energy=-159.0195685 stress="-0.06496123198204641 0.008942851639443921 0.008587395223087256 0.008942851639443921 -0.07652757552958048 0.0005357654760755325 0.008587395223087256 0.0005357654760755325 -0.04720564270388335" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.30524000       2.93272000       7.44252000      -0.74702078      -0.19962470      -0.18507579
Cr       7.20231000       2.93519000       1.42445000       0.49314947      -1.37745300      -0.88262915
Cr       3.56528000       1.43319000       7.54894000      -2.05344895       0.24130033      -0.41178213
Cr       2.21929000       1.56440000       1.25428000       0.84053797      -1.32098708       0.10958337
Cr       4.86698000       1.39346000       0.12056000       1.12480443      -0.83266734      -1.88080170
Cr       9.81270000       0.03337000       0.04433000       0.40900477      -0.47654893      -0.92694752
Cr      -1.94993000       1.49361000       4.48253000      -0.26687408       2.45429707      -0.71244373
Cr       2.79221000       2.83602000       4.30263000       0.42903348       3.26995530       1.59381458
O       -2.72166000       1.40497000       8.18800000       1.27345323       0.55046447       0.34194488
O        8.49038000       1.49976000       0.76625000      -0.82174508      -0.21497599      -0.85526009
O        2.14725000       2.77907000       8.38663000       1.33334935       0.75676877       0.31082586
O        3.48832000       2.77684000       0.44562000       0.34510437       1.68172606       0.51881875
O        0.12548000       1.40405000       7.15400000      -2.19809617       0.02278435      -0.29001117
O        5.91584000       1.29370000       1.68208000      -0.50080215       1.86662651       2.43139773
O        4.75673000       2.92130000       7.16395000       0.40748276       0.15400093      -0.04155336
O        1.08028000       0.07091000       1.63098000      -1.12697719      -0.07416790       1.51315986
O       -2.26882000       0.13038000       5.73401000       1.34066697      -1.57966788       1.47581069
O        8.00214000       0.10363000       3.17286000       0.68726232      -1.20111248      -0.60081950
O        2.70027000       1.52736000       5.70791000       0.21059478      -1.43882254       0.57826885
O        3.12325000       1.51667000       3.04703000      -0.30644256      -1.79428313      -1.95969465
Zn       5.74565000       0.17254000       5.45738000      -1.83664716      -0.28222204      -0.72053152
Zn       0.15313000       0.02499000       3.40171000       0.09217096      -0.11946095       0.18784983
Zn       0.75260000       1.38700000       5.35081000      -0.09371151       0.18353424      -0.19523909
Zn       5.03359000       1.60198000       3.47107000       0.96515077      -0.26946405       0.60131501
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.22594338 magmom=26.9702095 free_energy=-159.24017127 stress="-0.06693128867805784 -0.01042266620496676 -0.0031890138226138825 -0.01042266620496676 -0.06578986092517573 0.004048312886229329 -0.0031890138226138825 0.004048312886229329 -0.05805014241411156" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.29791000       2.75457000       7.44043000      -1.74716699       0.45464338       1.06004644
Cr       7.14606000       2.92028000       1.44854000       2.47640372       0.89409310      -1.15184405
Cr       3.46281000       1.50106000       7.56334000       1.14889211      -0.07810107       0.24160966
Cr       2.23663000       1.57764000       1.30386000       0.20776997      -0.94867571      -1.37049639
Cr       0.77968000       1.39445000       8.83894000       2.76761861      -0.03157838       1.08318858
Cr       5.74568000       2.94862000       8.82981000       1.03952065      -0.13503972       0.61608778
Cr      -1.87771000       1.50992000       4.60527000      -0.76697186      -1.10218989      -2.24812650
Cr       2.81809000       2.88728000       4.39611000       0.94971527       0.48365571      -1.08339529
O       -2.54815000       1.28117000       8.11906000      -0.18330146       0.52057454       1.01274548
O        8.48391000       1.43117000       0.69886000      -1.09583364       0.66618591      -0.74906828
O        2.40963000       0.08116000       8.33315000      -1.66397899      -0.79005097       0.56135489
O        3.55423000       2.84661000       0.36143000      -0.89099049      -0.16117539       1.96329354
O       -0.04972000       1.25875000       7.12624000       0.14455241       0.41242249      -1.34009403
O        5.94471000       1.51145000       1.77401000      -0.62843307      -0.94651361      -1.32929215
O        4.73052000       2.93961000       7.20854000       0.08931309       0.47121547      -1.60308151
O        0.99737000       0.08172000       1.65965000       0.17358076      -0.18634888       0.80274375
O       -2.16931000       2.95091000       5.81505000      -1.13556197       0.30024059      -0.67393697
O        8.16381000       2.81103000       3.07883000      -0.63609783       0.76887673       1.36871306
O        2.82250000       1.43269000       5.72412000      -1.12603279      -0.09699222       0.00195744
O        3.20820000       1.44175000       2.91589000      -0.36795443       0.02632467       1.73756555
Zn       5.60069000       0.04932000       5.41047000       0.04237841       0.05392649       0.05044048
Zn       0.14070000       0.17512000       3.48563000       0.81158420      -0.59480753      -0.87579893
Zn       0.70167000       1.43948000       5.37487000       0.87878733       0.26051375       0.02234639
Zn       5.12934000       1.67176000       3.39899000      -0.48779301      -0.24119947       1.90304106
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.64304372 magmom=26.8563063 free_energy=-159.6554427 stress="-0.049181781613224756 -0.0029933535402640677 0.00017535361354837216 -0.0029933535402640677 -0.0660503932813348 -0.0005262339489007228 0.00017535361354837216 -0.0005262339489007228 -0.062357208177282124" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.37983000       2.65948000       7.47216000      -0.27038237       1.68904788       1.14334486
Cr       7.21375000       2.94056000       1.42951000       0.48210346       0.63432675      -0.77907756
Cr       3.43362000       1.54710000       7.56151000       1.15911576      -0.13162944      -0.85093830
Cr       2.26552000       1.53219000       1.31102000       0.34626196      -0.98766550       0.38614837
Cr       0.87706000       1.38692000       8.77563000      -0.98956208       0.79397406       0.54334550
Cr       5.78427000       2.91670000       8.80754000       0.31564842       0.15933046       0.10878982
Cr      -1.87689000       1.47219000       4.58293000      -0.96734171      -2.70421810      -1.03947269
Cr       2.89492000       2.94560000       4.42272000       0.08560110      -1.47931068      -0.99597519
O       -2.49593000       1.26132000       8.26854000      -0.81063091      -0.06795041       0.02510016
O        8.39341000       1.48696000       0.47059000      -0.09448762       0.62017781       1.35569194
O        2.31805000       0.12788000       8.39006000       0.12881802      -1.29536894      -0.86002813
O        3.57842000       2.88845000       0.54699000      -0.60654784      -0.52240043      -0.27321927
O       -0.16467000       1.21187000       7.07091000       0.90781845       0.04192549      -0.16310456
O        5.87548000       1.56437000       1.59901000       0.51757785      -0.60172685       2.00947501
O        4.73525000       0.06072000       7.12762000      -0.28908009      -0.06238110      -0.40026691
O        0.95311000       0.05227000       1.69576000       0.46764286      -0.32249145       0.42193198
O       -2.18459000       2.85666000       5.77695000      -1.25942070       1.07022237       0.75498908
O        8.11706000       2.75489000       3.20614000      -0.13290920       1.85397289      -1.25290173
O        2.76690000       1.37985000       5.71707000      -1.01771783       1.40304985       0.91629194
O        3.09445000       1.40000000       3.07108000       0.46368871       0.93718842       0.14869658
Zn       5.48895000       2.92291000       5.35462000       0.83351967       0.55769974       0.47343903
Zn       0.17489000       0.25685000       3.52695000       0.45447252      -1.07386324      -1.30941028
Zn       0.69750000       1.49604000       5.37173000       0.85862984       0.35451094       0.33849075
Zn       5.18999000       1.70969000       3.43617000      -0.58281829      -0.86642052      -0.70134041
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.29210779 magmom=26.8578128 free_energy=-159.30344032 stress="-0.04655278929407781 0.007787086353669505 0.0024867851697964313 0.007787086353669505 -0.07205437582303285 -0.011314376826288039 0.0024867851697964313 -0.011314376826288039 -0.059499144047177946" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.48144000       2.66361000       7.54883000       0.73282706       1.27025237      -0.32199967
Cr       7.30593000       0.04204000       1.37879000      -1.72121015       0.07334199      -0.82935823
Cr       3.47072000       1.58139000       7.49139000      -0.18979072      -0.18035043       0.01440155
Cr       2.31305000       1.42044000       1.36428000      -0.01616425      -0.37181294       1.10652530
Cr       0.93299000       1.41375000       8.76215000      -1.78202395      -0.40545645       1.31125625
Cr      -4.03250000       2.90400000       8.80507000      -0.94914252       0.06652513       0.13977493
Cr      -1.95370000       1.32510000       4.48465000      -0.86901118       2.71873417       1.26137392
Cr       2.97498000       2.94238000       4.41268000      -0.92297704       1.70874789       2.13052487
O       -2.65625000       1.27078000       8.44666000       1.32787719       0.44533258      -1.61330091
O        8.39420000       1.65012000       0.43792000      -0.00122381      -1.04319678       1.17034802
O        2.15678000       2.88757000       8.32888000       1.65685798       0.94555890      -0.51108597
O        3.54896000       2.84547000       0.66154000       0.01095137      -0.03341445      -0.97893746
O       -0.13940000       1.20578000       7.11837000      -0.72578213       0.17578266      -0.10108946
O        5.91618000       1.47468000       1.65034000       0.90762172       0.46047539       1.00437272
O        4.72300000       0.12674000       7.09785000       0.14616936      -0.32094993      -0.18070326
O        1.00341000       2.90253000       1.68498000       0.03567899      -0.07312666       1.22395380
O       -2.36454000       2.88429000       5.79544000      -0.13591490      -0.91172454       0.38161134
O        7.97221000       0.00683000       3.17713000       1.03568106      -1.75338164      -1.16551598
O        2.58865000       1.55448000       5.79791000       0.68781666      -0.59583075      -0.30287744
O        3.00050000       1.51459000       3.25244000       0.74449031      -1.08423683      -2.99969390
Zn       5.41853000       2.87036000       5.30839000       1.41354906       1.01675135       1.44986581
Zn       0.24160000       0.27909000       3.51672000      -0.10961561      -1.04351040      -1.05588717
Zn       0.73105000       1.57787000       5.36793000      -0.75516253       0.15860705       0.45248180
Zn       5.22142000       1.69761000       3.46355000      -0.52150199      -1.22311767      -1.58604086
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.62661764 magmom=26.8532054 free_energy=-158.63908515 stress="-0.06836016043931029 0.011366799030500497 0.006578879858287344 0.011366799030500497 -0.06347507606821771 -0.010951065583043615 0.006578879858287344 -0.010951065583043615 -0.05443189293728084" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.55279000       2.76204000       7.60407000       0.98432860       0.53206106      -0.83095743
Cr       7.31001000       0.11622000       1.27847000       0.24398125      -1.64379386      -0.20213901
Cr       3.51470000       1.61123000       7.39071000       0.31825612      -1.02049662       2.84117292
Cr       2.36213000       1.25942000       1.48240000      -1.34311303       0.40182378      -3.36454521
Cr       0.89087000       1.42868000       8.82332000      -0.03195601      -1.00164640       0.97223546
Cr      -4.02556000       2.90384000       8.82753000      -0.54575491       0.39419963       1.20061116
Cr       7.73696000       1.27282000       4.42327000       0.22238940       1.59907855       0.76439297
Cr       3.00212000       0.04698000       4.48118000      -0.73905171       1.45472094      -0.93916876
O       -2.71716000       1.36929000       8.39499000       0.86392172      -0.89697284      -0.16978692
O        8.50253000       1.63674000       0.60503000      -0.41958049      -0.93132147      -1.02810976
O        2.21480000       2.78463000       8.19648000       0.34899676       2.24761630       0.79714626
O        3.51653000       2.76971000       0.58080000      -0.15444424       0.27865161       0.47332193
O       -0.24049000       1.27028000       7.25497000      -0.03932041       0.40723966      -1.72144875
O        6.15376000       1.47050000       1.81878000      -1.85525675       1.46234795      -1.62312154
O        4.74569000       0.11924000       7.18103000       0.46076859      -0.08479531      -1.25882616
O        1.07031000       2.74722000       1.75818000      -0.17317050       0.37276653       0.02556636
O       -2.50776000       2.77554000       5.84655000       0.59011920      -0.07484187      -0.68243895
O        8.00250000       0.00570000       3.00648000       1.55441968      -1.09247457       1.60297078
O        2.60110000       1.67984000       5.81287000      -0.07775840      -1.41204075      -1.32794959
O        3.05944000       1.52771000       3.10229000       2.05449673      -0.16287230       2.63446328
Zn       5.40741000       2.86867000       5.31326000       1.25528931       0.57734321       1.23244867
Zn       0.31636000       0.24365000       3.46196000      -1.15708108      -0.44058747       0.15280465
Zn       0.72236000       1.69064000       5.37598000      -1.39974224      -0.36330099       0.65717233
Zn       5.22781000       1.60799000       3.42853000      -0.96073759      -0.60270479      -0.20581468
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.12756288 magmom=26.9912057 free_energy=-158.13794597 stress="-0.08257993390512469 -0.013559180091613532 0.023334284219758854 -0.013559180091613532 -0.07804474416033122 -0.012153639927835852 0.023334284219758854 -0.012153639927835852 -0.03866036442915495" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.57711000       2.91206000       7.59085000       0.91110655      -1.03103282      -1.62365019
Cr       7.31804000       0.11813000       1.18908000       0.69595649      -0.60790389       1.90409790
Cr       3.58043000       1.60407000       7.40130000      -1.18204404      -1.03351008       1.58570502
Cr       2.35840000       1.10718000       1.49513000       1.22976130       1.80079551      -0.85248330
Cr       4.88326000       1.39637000       0.08007000       0.51422322       0.03038933      -1.70400344
Cr       0.01013000       2.91622000       0.06608000       1.04497024      -0.56330164      -0.06910735
Cr       7.53882000       1.30821000       4.40188000       2.38044867      -1.08917198      -0.88903252
Cr       2.97646000       0.19481000       4.52047000       0.08706823      -3.46338381      -1.92593744
O       -2.69350000       1.38865000       8.31904000      -0.52323634      -0.18144955       0.87422541
O        8.61220000       1.42550000       0.58190000      -0.69330634       1.49564946      -0.76516048
O        2.29410000       0.07485000       8.23436000       0.91689699       0.43499028      -0.49568483
O        3.50954000       2.72738000       0.52521000      -0.80653363       0.44747327       1.19413987
O       -0.33447000       1.44037000       7.20009000       1.06915621      -0.22750700      -1.06540368
O        6.13279000       1.67599000       1.59730000      -1.28999691      -1.40781213       1.34070796
O        4.85373000       0.08098000       7.20242000      -0.17518871       0.41830097      -0.75061078
O        1.12986000       2.62194000       1.75002000      -0.86498963       0.02591052       0.29967117
O       -2.46056000       2.66628000       5.75920000       0.16516583       1.61579183       0.73702754
O        8.24810000       2.75797000       3.06964000      -0.99133255       0.86099777      -0.00675319
O        2.75041000       1.58088000       5.65202000      -0.98111240       1.89212973       3.00218479
O        3.41124000       1.46846000       3.20659000      -2.73323549       1.25602535      -2.13178742
Zn       5.45390000       2.90561000       5.36691000       0.78969374      -0.03122187       0.00403466
Zn       0.34802000       0.17527000       3.41944000      -1.27581483      -0.08626757       0.80558248
Zn       0.62511000       1.80879000       5.40766000      -0.32680475      -0.72356623       0.65790019
Zn       5.19929000       1.45783000       3.38334000       2.03914813       0.16767456      -0.12566238
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.93108898 magmom=27.2208805 free_energy=-157.94206933 stress="-0.07985418201029339 -0.01945890376582382 0.012776220239550759 -0.01945890376582382 -0.06049837352613553 -0.0025630928679695286 0.012776220239550759 -0.0025630928679695286 -0.07014056046073594" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.54879000       0.04120000       7.48230000       0.36863055      -0.76966586       0.01819111
Cr       7.35996000       0.07165000       1.21886000      -1.10249434      -0.00176927       1.44532658
Cr       3.61154000       1.55256000       7.48783000       0.65850674       1.64963981      -0.06709710
Cr       2.37708000       1.06545000       1.46881000      -0.60879636       2.25985459      -0.76109509
Cr       4.83657000       1.37192000       0.07935000      -0.07067028       0.38131718      -2.83535708
Cr       0.03886000       2.89837000       0.13887000       0.39365918      -0.54518139      -2.00693850
Cr       7.49817000       1.30690000       4.35282000       2.54757109      -0.02445552       0.07996343
Cr       2.95699000       0.20200000       4.47710000      -0.12512432      -0.84515122       0.19596105
O       -2.75311000       1.35232000       8.40575000       0.93084877       0.13943872      -0.37419591
O        8.62211000       1.42418000       0.42149000      -0.54796992       0.76785434       1.55982748
O        2.43882000       0.37798000       8.25978000      -0.92165736      -2.64889424       0.30262269
O        3.48098000       2.76219000       0.60617000      -0.24634837      -0.97797014      -0.71750263
O       -0.26945000       1.55303000       7.08234000      -0.46880356      -0.77688955       1.16742531
O        5.91657000       1.68965000       1.52170000       1.86976207      -0.15515146       3.05332817
O        4.90546000       0.08821000       7.20366000      -0.05548402      -0.11087954      -0.49290228
O        1.08516000       2.54608000       1.71777000      -0.38517425       0.72652549       1.58661687
O       -2.32772000       2.82744000       5.68421000      -0.43009132      -0.09823651       1.01026770
O        8.20864000       2.71992000       3.18538000      -0.61139229       1.07704448      -1.85286912
O        2.75257000       1.66552000       5.82527000      -0.90789334       0.15051599      -1.30010172
O        3.27517000       1.56700000       3.07268000       0.15095881       0.11448815       0.91690170
Zn       5.52325000       2.94253000       5.40507000       0.03946592      -0.27092971      -0.22238734
Zn       0.32584000       0.10999000       3.43050000      -0.76644646       0.02654897       0.41232576
Zn       0.51623000       1.88514000       5.44954000       1.21768682      -0.59816596      -0.70779770
Zn       5.25658000       1.31601000       3.35049000      -0.92874376       0.53011265      -0.41051341
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.14765428 magmom=26.9333582 free_energy=-158.1601972 stress="-0.05876091082454522 -0.01195674277186407 -0.0021473968383598574 -0.01195674277186407 -0.06168649697350521 0.004853898414843229 -0.0021473968383598574 0.004853898414843229 -0.10100771183965587" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.49978000       0.07733000       7.37283000       0.08370874      -1.15004207       2.96841282
Cr       7.34183000       0.03039000       1.33572000      -2.60503101       1.10118480      -2.37576303
Cr       3.66220000       1.57335000       7.54756000      -2.45293312       0.61777822      -0.38269787
Cr       2.34556000       1.15910000       1.41241000      -0.49280539       1.30569791      -0.38112327
Cr       0.75827000       1.37848000       8.80396000       2.86424237       0.32699951       1.80570848
Cr       0.10346000       2.84411000       0.10126000      -0.75019999       0.41377780      -0.42499885
Cr       7.64476000       1.31886000       4.30399000       1.30488716       2.76741030       0.26191248
Cr       2.93561000       0.14567000       4.43789000      -0.31692944       1.43989677       0.90766416
O       -2.66973000       1.32299000       8.43900000       0.30362714      -0.05151753      -0.92588952
O        8.49547000       1.58565000       0.55005000       0.38426684      -0.87106520       0.57925188
O        2.41585000       0.25753000       8.35314000       0.35123475      -1.11960869      -0.56777587
O        3.47747000       2.70036000       0.54790000      -0.92361936       0.47856091       0.43225566
O       -0.25602000       1.51256000       7.22621000      -0.02798483       0.05429195      -2.73434637
O        5.98136000       1.58044000       1.71591000       0.59530383      -0.27547170      -1.56096585
O        4.89625000       0.08892000       7.20964000       0.59070947       0.06080088      -0.42457201
O        0.99293000       2.61515000       1.82818000       0.64244820       0.41372578      -0.74329291
O       -2.25586000       0.04278000       5.69695000      -0.95743903      -1.66953556      -0.45121834
O        7.90919000       2.87720000       3.04307000       1.92105790      -0.79459981       1.66006074
O        2.62634000       1.79599000       5.84260000       0.05338742      -1.41851867      -0.11209406
O        3.00979000       1.65550000       3.12068000       1.53815048      -1.19045607       0.40600917
Zn       5.58700000       0.00572000       5.41042000      -0.35576851      -0.26814530      -0.23494817
Zn       0.26955000       0.05493000       3.48409000      -1.02271619       0.54859175       0.40829707
Zn       0.46350000       1.92225000       5.45039000       1.27243155      -1.09868316       0.42599661
Zn       5.30238000       1.19317000       3.34245000      -2.00002898       0.37892719       1.46411706
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.39070526 magmom=26.8646536 free_energy=-158.40310127 stress="-0.05949769679724938 0.007578945493497992 0.005324425047308743 0.007578945493497992 -0.09930800802757539 0.011040082622830892 0.005324425047308743 0.011040082622830892 -0.06823134459134407" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.45258000       0.04467000       7.38977000      -0.31081176      -1.89743333       1.38813194
Cr       7.20538000       0.03099000       1.35223000       2.22644556      -1.09059240      -0.94473117
Cr       3.61280000       1.63715000       7.55659000      -0.74497623      -1.32921295      -0.20035182
Cr       2.27256000       1.34304000       1.35360000       0.95279192      -0.33401805       0.80928702
Cr       0.87937000       1.41211000       8.75287000       0.03525438      -0.30044719       1.00076766
Cr       0.12928000       2.80324000       0.02681000      -1.43764620       0.59058692       0.48293694
Cr       7.88628000       1.46065000       4.28797000      -0.80858024       0.50429341       2.66064118
Cr       2.89016000       0.14282000       4.46235000      -0.39232213      -0.94146368       1.80841379
O       -2.58976000       1.28353000       8.34462000      -0.27733930       0.71635333      -0.46976833
O        8.47172000       1.61018000       0.76335000       0.17905673      -0.88532212      -1.44513951
O        2.30670000       2.86839000       8.38234000       0.54234918       1.57154520      -1.12185500
O        3.43392000       2.71950000       0.49108000       0.28720639       1.05904132       0.29938108
O       -0.21326000       1.45661000       7.11586000       0.32213041       0.17151109      -0.42033064
O        6.07354000       1.43605000       1.61195000      -3.28845206       1.24805042       1.58148462
O        4.92975000       0.10129000       7.23278000      -0.71133872       0.27329988      -1.12674252
O        1.01591000       2.78917000       1.74895000       0.15979983       0.34984258       1.22442017
O       -2.28846000       2.93894000       5.64616000       0.32278751       0.12448217       0.40153038
O        7.86460000       0.00225000       3.15021000       1.08403295      -0.29795400      -1.97621338
O        2.56729000       1.67699000       5.77039000       0.35463669      -0.63902736       1.27436340
O        2.99795000       1.54320000       3.28110000       0.88811486       0.90471357      -3.29240472
Zn       5.62682000       0.01259000       5.38553000      -0.30735415      -0.50722649       0.49235368
Zn       0.16821000       0.03305000       3.56047000       0.09245554       0.69059023      -1.88165260
Zn       0.47914000       1.90048000       5.44601000       1.68873641      -1.15457147       0.05085193
Zn       5.25685000       1.09309000       3.40988000      -0.85697755       1.17295892      -0.59537409
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.97361801 magmom=26.9463821 free_energy=-158.98747081 stress="-0.050866497009116766 0.005560723358671543 -0.00011686076776386326 0.005560723358671543 -0.06247553137432475 0.0033019858493244093 -0.00011686076776386326 0.0033019858493244093 -0.05562246726924652" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.42452000       2.88434000       7.46723000      -0.01969244       0.04414249       0.43079127
Cr       7.15742000       2.95636000       1.31195000       0.73906231      -0.27602953       0.59684569
Cr       3.53643000       1.63035000       7.52153000       1.58949250      -1.73869771       0.39171088
Cr       2.25992000       1.50347000       1.35489000       1.43174385      -0.50111681      -0.64609125
Cr       0.97995000       1.43303000       8.76595000      -3.79409002      -1.04756415      -0.28054737
Cr      -3.97476000       2.80651000       8.83776000      -0.94244827       1.24829091       0.69539209
Cr      -1.81229000       1.59936000       4.38877000      -2.13177779      -2.27271576       0.00890606
Cr       2.82653000       0.10707000       4.54623000       0.54348700      -1.53286466      -1.90836248
O       -2.64303000       1.35460000       8.23765000       0.62454419       0.27415451       0.07778931
O        8.50775000       1.47987000       0.68372000      -1.27292874       0.03645166      -0.81897898
O        2.21204000       2.79876000       8.27406000       0.94995503       2.24932917       0.26718093
O        3.51369000       2.90928000       0.45753000       0.05428497       0.22027944       0.03606882
O       -0.14608000       1.41220000       7.08040000      -0.10053538      -0.16656303       0.50247330
O        5.75582000       1.44670000       1.64328000       1.95801718       0.03744893       1.16957312
O        4.84410000       0.11705000       7.20347000      -0.44509050      -0.24978147      -1.04074916
O        1.05663000       0.02718000       1.71697000      -0.67835599      -0.36781115       0.96291551
O       -2.23123000       2.90966000       5.67970000      -0.15416666       1.45522144       0.91969329
O        8.01552000       0.06382000       3.07436000       0.06553019       0.49065068      -0.55707214
O        2.64971000       1.47646000       5.86844000      -0.79498552       1.35674717      -0.53078851
O        3.11709000       1.49917000       3.05176000       0.31028461       0.27778368       1.74104679
Zn       5.64133000       2.95093000       5.37190000       0.22685964      -0.59987666       0.88824392
Zn       0.08841000       0.05438000       3.55956000       1.44461318       0.70826588      -1.96935151
Zn       0.57553000       1.82640000       5.42038000       1.30090013      -0.87838302      -0.01516510
Zn       5.16813000       1.06186000       3.46431000      -0.90470346       1.23263797      -0.92152445
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.56328726 magmom=26.956634 free_energy=-159.57476969 stress="-0.06137019456750271 -0.008863219257880212 -0.005386427418776625 -0.008863219257880212 -0.051019024019452235 0.008666276239299373 -0.005386427418776625 0.008666276239299373 -0.04777281345659741" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.39640000       2.78842000       7.54356000      -0.18822091       1.94680672      -0.37239112
Cr       7.16506000       2.90858000       1.31397000      -0.39590889       0.54084416      -0.26828645
Cr       3.53844000       1.54181000       7.49661000      -1.06642063      -0.56008062       0.36831578
Cr       2.32216000       1.60689000       1.35838000      -0.04611494      -0.54495760      -0.16743949
Cr       0.89283000       1.42391000       8.78551000       0.23533993       1.26873693       1.19323871
Cr       5.79244000       2.88315000       8.83331000       0.05454885       0.76777446       0.35270546
Cr      -1.81188000       1.61959000       4.48719000      -1.53330682      -0.15902057      -1.00822426
Cr       2.80067000       0.00852000       4.53420000       1.03268104       0.39666648      -2.00112036
O       -2.68148000       1.48551000       8.24041000       0.73346773      -0.40419267       0.63415393
O        8.40410000       1.37868000       0.43464000      -0.46196982       0.49903829       1.21880197
O        2.23610000       0.07019000       8.26172000       0.62141399      -1.11570803       0.10282885
O        3.61074000       0.10075000       0.44142000      -1.16085503      -1.41490484       1.38564674
O       -0.12793000       1.35004000       7.20424000      -0.00127833       0.36569957      -2.32418584
O        5.77617000       1.47606000       1.72621000       1.58227597      -0.35994762      -0.31157109
O        4.72001000       0.04644000       7.11730000       1.02109933      -0.27190196      -0.56326424
O        1.02449000       0.11923000       1.73643000       0.31539930      -0.26277201      -0.11365433
O       -2.12605000       0.10991000       5.79307000      -0.88427861      -0.33404651      -0.60357928
O        8.11616000       0.17568000       2.95017000      -0.26272637      -0.44511011       1.69284438
O        2.67231000       1.50238000       5.80523000      -0.67409780       0.04287643       0.01176451
O        3.17878000       1.51956000       3.09872000      -0.72563818      -0.04111075       0.70814774
Zn       5.65722000       2.89927000       5.38774000       0.47675874      -0.25389790       0.19070469
Zn       0.09335000       0.10894000       3.48213000       1.45063311       0.20458499      -0.57076045
Zn       0.71441000       1.72162000       5.37761000      -0.50260482      -0.69835725       0.62596541
Zn       5.05896000       1.09821000       3.48226000       0.37980316       0.83298041      -0.18064126
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.39515038 magmom=26.872568 free_energy=-159.40795617 stress="-0.067963077950563 -0.016810484424964092 0.012355112702940273 -0.016810484424964092 -0.08558735333532087 0.009572127080684962 0.012355112702940273 0.009572127080684962 -0.0499005064935223" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.37317000       2.81264000       7.57169000      -0.64081451       1.73488767      -0.90468734
Cr       7.16923000       2.90320000       1.32775000       1.97132277       0.84797433      -0.17703989
Cr       3.49471000       1.42228000       7.46834000      -0.28346791       0.74745819      -0.38103609
Cr       2.37301000       1.65929000       1.37734000      -2.24441068      -1.66287762       0.10520494
Cr       4.86022000       1.46324000       0.00392000       2.03017174       0.22569240      -0.19746777
Cr       5.70284000       0.04549000       8.84721000       1.60978518      -0.48299228      -0.16541939
Cr      -1.92415000       1.62830000       4.52405000      -0.01690030       0.33414908      -1.33812488
Cr       2.83715000       2.91183000       4.41692000       0.09252530       2.44602000       1.29676574
O       -2.67909000       1.55482000       8.40816000       0.79850179      -0.18906270      -0.71496403
O        8.35327000       1.40918000       0.39037000       0.28691885       0.45428528       1.58314139
O        2.31411000       0.12091000       8.31617000      -0.42241041      -1.59024858      -0.43968668
O        3.53804000       0.02468000       0.62120000      -0.05552693       0.25903859      -0.08137691
O       -0.11494000       1.37012000       7.07621000      -0.23200071       0.21177815       0.66571890
O        6.06809000       1.43582000       1.69812000      -2.76220327      -0.22323729       1.33759529
O        4.76669000       2.88370000       7.06740000      -0.08915858       0.38529485       0.12986110
O        1.04855000       0.13898000       1.64013000      -0.17643891       0.04901638       1.13938479
O       -2.10805000       0.17099000       5.78044000      -1.01277177      -1.04934825       0.96075693
O        8.07347000       0.16380000       3.13719000      -0.04700269      -0.57313041      -0.44870861
O        2.66990000       1.52306000       5.70909000       0.47371934      -1.08260306       1.08985856
O        3.02844000       1.51624000       3.23496000       0.68653611      -1.30784781      -2.83442943
Zn       5.69493000       2.83017000       5.39601000       0.16238235       0.07118267      -0.43357455
Zn       0.17873000       0.17470000       3.39359000       0.17665574      -0.18090982       0.21108941
Zn       0.81005000       1.58570000       5.34541000      -1.67676561      -0.14409740      -0.11347260
Zn       4.97756000       1.18126000       3.49695000       1.37135312       0.71957764      -0.28938888
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.0947701 magmom=26.8433436 free_energy=-159.10809075 stress="-0.04997342932767379 0.0011260237270839597 -0.006076930167123807 0.0011260237270839597 -0.06406658888128497 0.00634370582372188 -0.006076930167123807 0.00634370582372188 -0.07521662217229629" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.38416000       2.94964000       7.52688000      -0.13931773       0.20999707       1.75430669
Cr       7.25917000       2.94256000       1.36657000      -1.00979994      -0.12903389       0.99262041
Cr       3.43308000       1.32978000       7.41763000       1.33002735       0.56016879       2.74929840
Cr       2.28972000       1.61038000       1.39905000      -1.14678340      -0.47635902      -3.29313354
Cr       4.88226000       1.51159000       0.08191000       0.66755716      -0.87881293       0.10812985
Cr       9.77368000       0.15180000       0.00025000       1.50027181      -0.93760538      -0.14640132
Cr      -2.05592000       1.63429000       4.50057000       0.82094148      -2.74561522       0.49956450
Cr       2.89551000       2.95475000       4.33037000      -0.01618110      -2.12369879       1.32347667
O       -2.62007000       1.59715000       8.46283000       0.15753750      -0.01218731      -1.80296471
O        8.45419000       1.53831000       0.61874000      -0.52315393      -0.65271163      -0.27930616
O        2.23652000       2.83626000       8.34499000       0.65300046       0.44072567      -0.46654851
O        3.55486000       0.00681000       0.73152000      -0.11289093       1.02645278      -0.93330768
O       -0.13340000       1.45721000       7.16386000       0.34430653       0.33691774      -0.54056023
O        5.94534000       1.39030000       1.78451000      -0.01013254       0.58448243       0.07642890
O        4.79639000       2.82603000       7.15179000      -0.70575536       0.14521316      -0.87285583
O        1.01948000       0.15469000       1.63533000      -0.38903886      -0.31501768       0.54218016
O       -2.20424000       0.04447000       5.85544000      -0.67495133       0.88537069      -0.41308260
O        7.94140000       0.05440000       3.27036000       0.98086999       1.38862817      -2.28124977
O        2.78609000       1.37482000       5.72105000      -1.16213576       0.85778626      -1.67173772
O        2.91432000       1.38864000       3.04690000       2.10073976       1.14835418       2.45920569
Zn       5.74032000       2.75522000       5.36853000      -1.28317437       0.50037970       0.44213070
Zn       0.28702000       0.23415000       3.33222000      -1.39621371      -0.47912489       1.36137770
Zn       0.81788000       1.43304000       5.29273000      -1.02187688       0.43767388       0.76641404
Zn       4.96380000       1.30748000       3.51188000       1.03615380       0.22801622      -0.37398565
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.28069359 magmom=26.8575691 free_energy=-158.29239103 stress="-0.059585263759704465 -2.79367139795428e-05 -0.002232984449750373 -2.79367139795428e-05 -0.07060683143879265 -0.014438749798039744 -0.002232984449750373 -0.014438749798039744 -0.07457921305850577" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.39484000       0.15688000       7.53768000       0.88789157      -0.60626048       0.45174858
Cr       7.30658000       0.01868000       1.45784000      -2.04021164      -0.09893752      -1.70531066
Cr       3.43465000       1.27060000       7.47495000      -0.24722137       0.95558075       0.08809968
Cr       2.14709000       1.51609000       1.29514000       3.20404043       1.15137046       0.20035203
Cr       4.94367000       1.51281000       0.16394000      -1.50330148      -0.36446910      -1.50508106
Cr       5.80988000       0.20180000       8.84835000      -1.56895202      -1.18898752      -1.78130192
Cr       7.72391000       1.51871000       4.47569000       1.20182920      -0.01063159      -0.07433082
Cr       2.95585000       2.90455000       4.31814000      -0.23408399      -0.48026483       0.68600435
O       -2.59715000       1.63401000       8.23426000      -0.22157975       0.11623815       0.58196298
O        8.54975000       1.56676000       0.77600000      -1.01153264      -0.72026847      -0.56516978
O        2.24048000       2.66504000       8.32653000       1.42622904       2.03416930      -0.09923681
O        3.60341000       0.13787000       0.61099000      -1.82571896      -0.67603586       0.10647424
O       -0.11623000       1.60979000       7.27464000       0.42496662      -0.06620848      -1.86935195
O        5.79669000       1.45986000       1.81657000       2.62124045      -0.05341880       0.54100037
O        4.69984000       2.82573000       7.20238000       0.56291137      -0.48497863      -1.09423330
O        0.92839000       0.10459000       1.61745000       0.69977748      -0.53193815       1.00937538
O       -2.31614000       0.01895000       5.85631000       0.48438633       0.38066659      -0.59418895
O        7.94035000       0.09157000       3.15741000       1.48432643      -0.45728060       1.68720693
O        2.78611000       1.36663000       5.56030000      -0.62377499       0.66630379       2.51498211
O        3.06270000       1.44567000       3.09590000      -0.41804295      -0.29417083      -2.21502656
Zn       5.71934000       2.69922000       5.34477000      -1.80144292       0.93824370       1.26487157
Zn       0.32976000       0.26792000       3.35654000      -1.70974814      -0.96909131       0.50647371
Zn       0.76227000       1.29774000       5.26526000      -0.32728058       1.23174019       2.00997396
Zn       5.00485000       1.45252000       3.52802000       0.53529251      -0.47137075      -0.14529410
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.74756525 magmom=27.0766195 free_energy=-158.76241279 stress="-0.06173975738118573 0.012176560022613957 0.004958675627180891 0.012176560022613957 -0.07430002848285228 -0.014575264535029721 0.004958675627180891 -0.014575264535029721 -0.05079399306760874" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.35113000       0.29895000       7.54844000      -0.73601899      -1.48406400      -3.18826724
Cr       7.25499000       0.04983000       1.49607000       2.74610469      -0.45830010      -1.38189161
Cr       3.44317000       1.27157000       7.54048000       0.93949976       1.60726635      -0.24618864
Cr       2.16036000       1.47600000       1.19361000       0.74106194       1.35757780       1.04381787
Cr       4.93989000       1.49966000       0.17281000       0.39859248       0.70345400      -1.39198113
Cr       5.81627000       0.16979000       8.75822000      -1.30541539      -1.23563357      -0.21422015
Cr       7.71435000       1.38475000       4.45121000       0.86153628       3.31184435       0.04604053
Cr       3.00020000       2.82581000       4.35286000      -0.93724166       1.83699577      -0.03782213
O       -2.69487000       1.68065000       8.11635000       0.51462608       0.19220815       0.80832766
O        8.55732000       1.45709000       0.76007000      -0.78376984       0.01483571      -0.95585419
O        2.45280000       2.80785000       8.35065000      -1.35615685      -0.53679026       1.00089053
O        3.37563000       0.19003000       0.46226000       0.71769832      -0.74246996       1.18108559
O       -0.04742000       1.74966000       7.13208000      -0.21795705      -0.27993629       0.20954413
O        6.10270000       1.53216000       1.80173000      -1.92756890      -0.42856942       1.28034034
O        4.70298000       2.78588000       7.12360000       0.46437693       0.13390495      -0.48786230
O        0.95521000       2.94012000       1.58587000       0.14904901       0.85053774       1.21166168
O       -2.26820000       0.06349000       5.73085000      -0.36577553      -1.56783430       1.74104820
O        8.14808000       0.04497000       3.23409000      -0.08205389      -1.54154257      -1.51049103
O        2.70182000       1.45497000       5.72604000      -0.37298169      -1.17691203      -0.19584362
O        3.14341000       1.48291000       2.89769000       0.20417470      -0.80098164       0.78352971
Zn       5.59946000       2.69177000       5.37706000       0.26165939       1.24398523       1.62842588
Zn       0.28381000       0.24571000       3.43096000      -0.58466961      -1.19705816      -1.51039513
Zn       0.67250000       1.22199000       5.33834000       0.60026557       1.43608141       1.96822003
Zn       5.08477000       1.58227000       3.54302000       0.07096427      -1.23859917      -1.78211499
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.96784499 magmom=27.4163113 free_energy=-158.9761422 stress="-0.07345702422073441 0.0049648007883351586 0.003806934704211607 0.0049648007883351586 -0.054464755743613466 -0.013022530318525044 0.003806934704211607 -0.013022530318525044 -0.06910565404750163" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.33255000       0.35777000       7.38827000      -1.38817459      -1.27299341       1.19150819
Cr       7.32948000       0.05531000       1.46434000       0.63723342      -1.26147796      -0.42738491
Cr       3.49258000       1.36778000       7.58073000      -0.82281063       0.08246839       0.00739793
Cr       2.22827000       1.51873000       1.17500000      -0.68026421       0.59121692       0.97120401
Cr       4.94375000       1.52976000       0.08696000       0.39253085       0.32677652       0.52789242
Cr       5.75381000       0.05411000       8.65852000       1.84690405       0.00943053       2.84866426
Cr       7.77320000       1.37221000       4.44325000       0.25824970      -0.54827839       0.23805023
Cr       2.98448000       2.83166000       4.39229000      -0.86548121       0.36163556      -0.56639096
O       -2.77260000       1.70263000       8.19336000       1.42567104      -1.13748761      -0.51671067
O        8.47974000       1.33630000       0.50205000       0.12196841       1.24188134       0.42162290
O        2.41744000       2.91561000       8.54172000      -0.55320679      -0.61811884      -1.39006990
O        3.33332000       0.12155000       0.42945000       1.24843860       0.39211926      -0.09350321
O       -0.02763000       1.84459000       7.13839000      -0.16822156      -0.02928557       0.51191141
O        6.14944000       1.52108000       1.88336000      -0.91992726      -0.28900540      -0.44875556
O        4.75221000       2.78801000       7.09512000      -1.70750347       0.62143101       0.22613222
O        1.00609000       0.01815000       1.65504000      -0.59455082       0.58649283      -0.03392126
O       -2.19771000       2.88927000       5.76745000      -1.21446630       0.03111792      -0.73622024
O        8.23272000       2.75259000       3.15886000      -0.66270468       1.15081371      -0.44931940
O        2.60742000       1.36544000       5.85227000       0.08136598      -0.11468888      -1.23062717
O        3.19596000       1.38302000       2.85370000       0.49998084       0.17600563       2.16371315
Zn       5.47706000       2.75088000       5.46078000       1.67264249       0.64517450      -1.50717048
Zn       0.21853000       0.15493000       3.45648000       0.97012177      -0.35496040      -0.57578667
Zn       0.59981000       1.21613000       5.49810000       1.19078374       0.37095139      -0.79106647
Zn       5.17868000       1.65685000       3.49532000      -0.76857937      -0.96121905      -0.34116983
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.05836499 magmom=26.939634 free_energy=-158.07684774 stress="-0.05509918154711349 -0.005198014427299276 0.00046069190526038667 -0.005198014427299276 -0.07117335102734262 -0.009553139692150475 0.00046069190526038667 -0.009553139692150475 -0.08604674588945295" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.36995000       0.33840000       7.24809000      -0.53082848      -0.52347702       2.23978801
Cr       7.43178000       0.00224000       1.39705000      -2.98896070      -0.52905793      -1.29616972
Cr       3.46704000       1.47343000       7.57494000      -2.94617978      -0.83184080      -1.63627672
Cr       2.27081000       1.59795000       1.24483000       1.25997952      -0.19266177       0.62192622
Cr       4.97462000       1.58208000       0.02999000      -0.78826449      -0.78643287       2.37930549
Cr       5.78967000       2.89320000       8.70845000       1.56771064       0.93590418       1.05563865
Cr      -2.00444000       1.34155000       4.45486000      -0.30406789      -1.64927089      -1.15017215
Cr       2.90815000       2.85208000       4.40322000      -0.34019477      -1.30607126       0.58284046
O       -2.69792000       1.51670000       8.25681000      -0.38838626       0.16942664      -0.26983996
O        8.49689000       1.40014000       0.35397000       0.47766437       0.36105151       2.34313344
O        2.19390000       2.94571000       8.54151000       1.96513678       0.96423893      -1.72924582
O        3.58135000       0.10320000       0.42402000      -0.72284632       0.62048967       1.39076172
O       -0.06358000       1.87327000       7.32264000       0.35609022      -0.82351644      -2.92434765
O        6.01432000       1.43048000       1.75310000       1.01484532       0.20991201       0.10689859
O        4.59622000       2.92716000       7.18520000       1.20935089       0.12104989      -1.43488762
O        0.98608000       0.17364000       1.61864000      -0.14783366      -0.77336739       0.52805404
O       -2.31417000       2.76386000       5.68080000      -1.08586359       0.79165844       0.48973169
O        8.11634000       2.69419000       3.07215000       1.28410085       1.18163659       1.28101040
O        2.60137000       1.26436000       5.74144000      -0.24592177       1.28771510       1.22613317
O        3.23968000       1.33794000       3.18450000      -0.41781048       0.89725305      -2.24428238
Zn       5.43063000       2.84912000       5.47073000       0.93975021       0.35020087      -0.79012047
Zn       0.20771000       0.03592000       3.46998000       0.43821578      -0.21700761       0.18777336
Zn       0.57817000       1.24013000       5.60590000       0.94790121       0.42488470      -1.27627476
Zn       5.23497000       1.67818000       3.45018000      -0.55358761      -0.68271759       0.31862202
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.59747126 magmom=26.9900239 free_energy=-158.60956853 stress="-0.06096154266140194 -0.0012814317556168401 0.01788152811498072 -0.0012814317556168401 -0.0672801434876611 -0.018166325817104322 0.01788152811498072 -0.018166325817104322 -0.06344615734015835" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.41510000       0.28480000       7.23298000      -0.58375647      -1.12970036       0.61969878
Cr       7.37106000       2.88144000       1.28904000       0.06840403       0.96537720       1.04220096
Cr       3.30757000       1.53115000       7.48615000       2.70158254       0.64406067      -0.00122286
Cr       2.35978000       1.65085000       1.35584000       0.59609613      -0.78698855      -0.13374869
Cr       4.96851000       1.60854000       0.07858000      -1.25357635       0.48671505      -1.14095755
Cr      -3.96474000       2.84282000       8.82418000      -0.72601195       1.02268846      -1.53843640
Cr      -1.95341000       1.24883000       4.42852000      -1.10205734       2.11434377       0.42265921
Cr       2.81840000       2.82368000       4.43238000       0.17800982       1.21700289       0.53880034
O       -2.68644000       1.33703000       8.27793000      -0.81072940       1.36619748       0.65114986
O        8.59152000       1.52837000       0.58241000      -0.43008419      -1.18482845      -0.58563443
O        2.24444000       0.11511000       8.25367000      -0.34728688      -1.08228638       0.70654852
O        3.68772000       0.20003000       0.61838000      -0.94217532      -0.54448956       0.66383228
O       -0.12345000       1.74584000       7.20205000       0.56949181       0.74150599       1.17076846
O        6.11275000       1.40278000       1.58683000      -0.02155946       0.55490909       2.17789444
O        4.61173000       0.09618000       7.13716000       0.37730392      -0.71441331       0.36501840
O        1.00752000       0.17123000       1.60512000       0.69147623      -0.60024267       1.99702572
O       -2.51311000       2.78225000       5.63994000       0.50524699      -0.59570354       0.72422893
O        8.14578000       2.85086000       3.16961000       0.15971687      -1.50684210      -2.17798556
O        2.60318000       1.37539000       5.75415000      -0.75312975      -0.07708447      -0.09174739
O        3.14904000       1.42073000       3.21126000       0.18623583      -0.44040502      -1.99573166
Zn       5.42811000       2.95962000       5.41957000       0.15417335       0.23772405      -0.43689190
Zn       0.23695000       2.87541000       3.50194000       0.39339588       0.02844156      -0.08114413
Zn       0.59632000       1.27744000       5.60714000       0.92185990      -0.05292781      -2.44957137
Zn       5.25859000       1.65985000       3.43901000      -0.53262619      -0.66305399      -0.44675398
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.43765402 magmom=26.8551002 free_energy=-158.45224081 stress="-0.06330694721369386 0.0010288161046670043 0.007081555193543367 0.0010288161046670043 -0.06168174814001131 -0.005285423916479109 0.007081555193543367 -0.005285423916479109 -0.052275091717528574" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.47804000       0.19139000       7.26967000       0.25874347       0.00218043       2.05572843
Cr       7.31334000       2.86230000       1.24069000       1.47050425       1.96080042       1.10247979
Cr       3.31460000       1.60420000       7.40681000       2.95547408      -0.63411573       1.33884242
Cr       2.45157000       1.64853000       1.44113000      -1.54034955      -1.21786369      -2.74668628
Cr       4.90751000       1.64085000       0.09833000       0.05515697      -0.21668656      -0.15172331
Cr       0.13812000       2.86496000       0.02444000      -1.63087507       0.56377227       0.36645231
Cr      -1.97786000       1.24696000       4.39896000      -0.55899271       1.13080790      -0.33622660
Cr       2.75693000       2.84202000       4.45968000       1.21016916       2.22533906      -1.97345304
O       -2.73662000       1.36794000       8.33997000       0.29643366       0.81860906       0.17034339
O        8.60708000       1.48625000       0.69080000      -0.07624655      -0.66476449      -1.33512612
O        2.23475000       0.09926000       8.13245000      -0.39489115      -0.23653555       1.33474164
O        3.64913000       0.20355000       0.84982000       0.19036739      -0.45849772      -0.72449725
O       -0.21691000       1.68166000       7.28912000       0.94227594      -0.12231329      -1.14571763
O        6.14726000       1.47457000       1.71646000      -1.11600986      -0.81756078      -0.30989562
O        4.69765000       0.08296000       7.18413000       0.00038133      -0.09001402      -0.45410665
O        1.16291000       0.03510000       1.80725000      -0.91814629       0.82676351      -0.40841450
O       -2.45206000       2.78633000       5.73905000      -0.52485549      -0.61025258      -1.59272504
O        8.16808000       2.81062000       3.04014000       0.06065855      -0.53799506       0.27030259
O        2.52128000       1.48921000       5.72968000       0.18186655      -1.43727603       0.32617387
O        3.08956000       1.47606000       3.07160000       1.77483765      -0.53166776       3.84906161
Zn       5.42190000       0.11377000       5.34113000       0.37585636      -0.17058773       0.55671783
Zn       0.29015000       2.76422000       3.54017000      -0.81234170       0.20560550      -0.58722169
Zn       0.63506000       1.31057000       5.47657000      -1.23950921       0.20726054       0.29156830
Zn       5.26042000       1.60793000       3.42109000      -0.96050778      -0.19500770       0.10338155
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.34890205 magmom=26.8547733 free_energy=-158.36009976 stress="-0.05236631968085201 -0.011323720003441957 0.018855679228995028 -0.011323720003441957 -0.07911893094951346 0.0024827111245786567 0.018855679228995028 0.0024827111245786567 -0.0529366005151484" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.53532000       0.08698000       7.40019000       0.07249413      -0.08999802       0.71077751
Cr       7.32675000       2.94226000       1.26918000      -1.14849492      -0.56289092       0.37376001
Cr       3.51210000       1.64998000       7.38897000      -1.06878793      -1.91175154       0.98690906
Cr       2.47167000       1.56212000       1.44756000      -0.87590008      -0.85403792       1.14587799
Cr       4.84728000       1.65921000       0.10433000       1.43173744      -1.49637506      -0.63427935
Cr       0.07835000       2.93530000       0.09508000      -0.08048357       0.13940682       0.21699692
Cr       7.81695000       1.30831000       4.34601000       0.13377158      -1.39138916      -0.42545806
Cr       2.76425000       0.00459000       4.40794000       0.38578615      -0.94269495       2.06919629
O       -2.68714000       1.52049000       8.43433000       0.82189184      -0.03911628      -0.32865358
O        8.57409000       1.35311000       0.54831000      -0.95968924       1.15742087      -0.08800681
O        2.09185000       0.02091000       8.33408000       1.25921558       0.63391164      -0.18234372
O        3.69704000       0.07724000       0.89759000      -0.17377254       0.30174845      -0.62057457
O       -0.23914000       1.59143000       7.31572000       0.38340097      -0.04967242      -1.61259571
O        5.99423000       1.46410000       1.68730000       0.91887110       0.12042478       0.20398109
O        4.78456000       0.05623000       7.21179000       0.63814574       1.01509591      -1.21942248
O        1.23224000       0.01093000       1.88100000      -0.67745430       0.52029223      -0.51133721
O       -2.28666000       2.74773000       5.62268000      -0.83158263       0.74857259       0.55375693
O        8.15374000       2.66774000       2.99760000       0.55441175       1.40412585       0.12789568
O        2.53748000       1.41888000       5.71787000       0.09914413       0.86819846       1.31017372
O        3.24838000       1.47341000       3.37919000       0.03890516       0.44148319      -4.16882817
Zn       5.41753000       0.22877000       5.27532000       0.92748803      -0.96022300       1.44355242
Zn       0.31350000       2.65764000       3.56208000      -1.39534481       0.97797659      -1.67277642
Zn       0.60924000       1.34979000       5.31832000      -0.40460661      -0.44570086       2.49678025
Zn       5.21844000       1.53948000       3.42125000      -0.04914694       0.41519277      -0.17538178
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.29138245 magmom=26.856919 free_energy=-158.30165782 stress="-0.052687075210129046 -0.014189702842279796 -0.0019285790155002618 -0.014189702842279796 -0.07282262164813136 0.0157012816398725 -0.0019285790155002618 0.0157012816398725 -0.07602826549745645" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.56400000       2.93912000       7.56536000       1.54763651       0.97137441      -1.91770269
Cr       7.28067000       0.04485000       1.32742000      -0.73038141      -0.87497943      -0.93573213
Cr       3.68977000       1.60569000       7.42268000      -1.28010394      -0.06543079       0.45597821
Cr       2.44742000       1.43187000       1.49799000      -1.04635028       1.35669211      -1.45673676
Cr       4.86772000       1.58961000       0.06606000       1.67319741      -1.59759502      -1.52884748
Cr      -0.00283000       0.06545000       0.17624000       1.03051733      -0.38683810      -1.32539174
Cr       7.75686000       1.31494000       4.27698000       0.39087805       0.29074753       0.68860975
Cr       2.82526000       0.09935000       4.44900000       0.37634743      -1.17018706       0.84517346
O       -2.54366000       1.61618000       8.50966000      -0.66550616      -1.25121693      -0.25774456
O        8.43180000       1.43746000       0.37053000      -0.18523750       0.69607878       2.33169724
O        2.16763000       0.01634000       8.52185000       0.16443108       0.34424651      -1.99156727
O        3.69970000       2.93701000       0.80031000      -1.00565522       0.85896770      -0.60852520
O       -0.25644000       1.46452000       7.11511000       0.15267183       0.26081591       0.53917489
O        6.00056000       1.48419000       1.62887000       0.07770773       0.40829506       2.18146407
O        4.95657000       0.14683000       7.12562000      -0.24460885      -0.36662559      -0.07016552
O        1.14118000       0.05680000       1.76638000      -0.06344204      -0.93557412       1.56513972
O       -2.20622000       2.83852000       5.54518000      -0.80584956      -0.18338839       2.00109209
O        8.15939000       2.77249000       3.03676000       0.46927251       0.50703617      -1.00875472
O        2.64777000       1.46360000       5.87025000      -0.77885450       0.73725016      -1.61196171
O        3.27861000       1.54232000       3.15697000      -0.59958092       0.19877884       0.81967244
Zn       5.44956000       0.30058000       5.27117000       1.27269427      -1.27536625       1.13314122
Zn       0.27541000       2.59951000       3.50628000      -0.55466620       1.43390947      -1.74357206
Zn       0.54523000       1.36209000       5.26707000       0.43824531      -0.78425709       2.81622300
Zn       5.18146000       1.48969000       3.41794000       0.36663713       0.82726612      -0.92066424
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.16562983 magmom=26.9813955 free_energy=-159.18112323 stress="-0.055679337353865856 0.0041572373878943575 0.004123797529077014 0.0041572373878943575 -0.06073885500926167 0.0051396091249217655 0.004123797529077014 0.0051396091249217655 -0.07256877433521966" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.50177000       2.87608000       7.61846000      -0.13355905       0.41518676      -1.31885340
Cr       7.18228000       0.06232000       1.34225000       1.08210999       0.91776414      -1.15543372
Cr       3.77411000       1.55180000       7.45839000      -2.55584612       1.16963446       0.53851390
Cr       2.35770000       1.37138000       1.45495000      -0.45237631       1.29053150      -0.88129612
Cr       0.92539000       1.43405000       8.80856000      -0.41998925       0.78704324      -0.11941527
Cr      -0.01494000       0.13976000       0.17683000       0.17843933      -0.32463694      -1.03305387
Cr       7.73695000       1.33612000       4.27138000       0.63277498       2.28287615       1.60300358
Cr       2.91734000       0.12758000       4.55703000      -0.09023955       0.56008993      -1.60586157
O       -2.61336000       1.46104000       8.54072000       0.06268452      -0.53560357      -1.10951596
O        8.39074000       1.70141000       0.54536000       0.57671317      -1.00445848      -0.00666490
O        2.31002000       0.06009000       8.36669000       0.61084268       0.08571544      -0.94848257
O        3.52879000       2.95565000       0.56422000       0.07524502      -1.06666956       0.28242265
O       -0.28819000       1.37291000       7.08632000       0.68301981       0.18474232       0.84241212
O        6.04829000       1.57782000       1.80274000      -0.95432853      -0.39984741      -1.52237979
O        5.06561000       0.17291000       7.17422000      -0.66514023      -0.68241947      -0.26833193
O        1.00051000       2.91312000       1.77354000       1.60897195      -0.21790170       0.34651699
O       -2.26309000       2.94067000       5.71175000      -0.53457992      -0.75256035      -0.20941400
O        8.14668000       0.02376000       2.95550000       0.16394040      -1.32539783       0.68700040
O        2.70151000       1.63314000       5.78456000      -0.15232983      -0.65626334       1.15942090
O        3.16139000       1.66443000       3.12679000       0.66364553      -0.65640253       1.21760128
Zn       5.53957000       0.30433000       5.31098000       1.05081657      -0.96564589       0.66309750
Zn       0.21100000       2.61419000       3.38427000      -0.53193550       0.36446435       1.57340816
Zn       0.50041000       1.33039000       5.34142000       0.49060349      -0.08652099       0.18648723
Zn       5.16529000       1.48399000       3.38917000      -1.38948317       0.61627977       1.07881841
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.84478308 magmom=26.8692139 free_energy=-158.85722426 stress="-0.07882121651915194 0.00187068169706749 -0.001482149339324575 0.00187068169706749 -0.07877788933593208 0.005016567858783725 -0.001482149339324575 0.005016567858783725 -0.05880696074753258" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.45114000       2.84633000       7.56104000      -1.14628990      -0.31342161      -0.43978018
Cr       7.16183000       0.11055000       1.31208000       1.25351956       0.28277648      -0.44251042
Cr       3.72575000       1.56442000       7.48374000      -1.43107742       0.40718248       0.82106234
Cr       2.25094000       1.38342000       1.35791000       3.00112663      -0.27219807       0.07195906
Cr       1.01163000       1.32566000       8.70296000      -1.26959754       1.38303128       1.20069330
Cr      -0.01126000       0.16873000       0.12636000      -0.46077097      -1.63433192       1.09841379
Cr       7.76629000       1.45937000       4.35964000       0.11857122       0.63695178       0.73278672
Cr       2.99408000       0.17677000       4.60086000      -0.55158536      -0.11904468      -0.14664255
O       -2.69214000       1.27524000       8.39957000       1.95956366       1.78057800      -0.85337925
O        8.51846000       1.75651000       0.72016000      -0.90852163      -1.26129600      -0.69515748
O        2.42633000       0.10559000       8.10922000       1.07110419      -0.33801149       0.90496452
O        3.46392000       2.86129000       0.40993000       0.10390107      -0.65387944       2.32509283
O       -0.20135000       1.33838000       7.25575000      -0.23750105      -0.00473359      -2.98409553
O        5.92664000       1.60940000       1.62227000      -0.25302430      -0.16253934       0.67748893
O        4.99016000       0.08280000       7.29009000      -0.57405777       0.34997353      -2.53018665
O        1.10222000       2.80717000       1.73810000      -0.93934219       0.92360822       1.01367924
O       -2.35142000       2.93272000       5.78552000       0.87017582      -0.05180620      -0.59868657
O        8.03748000       0.03980000       3.03014000      -0.09007127      -0.42512362       0.47032265
O        2.76540000       1.66598000       5.82452000      -0.51904787      -0.52282187       0.84196167
O        3.13076000       1.64776000       3.34799000      -0.17815975      -0.30822172      -2.81727291
Zn       5.65713000       0.25715000       5.36200000      -0.58466724      -0.60620103       0.53522036
Zn       0.13077000       2.65151000       3.35624000       0.10534055       0.34631523       1.18647956
Zn       0.48497000       1.29053000       5.41087000       0.67036303       0.11288701      -0.29583190
Zn       5.10463000       1.51214000       3.41778000      -0.00995144       0.45032656      -0.07658151
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.87922012 magmom=26.9375364 free_energy=-158.8913079 stress="-0.07134384819129674 -0.011659452626809919 0.006280960119724648 -0.011659452626809919 -0.07370513993084976 0.0017994273930675997 0.006280960119724648 0.0017994273930675997 -0.06128471982756323" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.45521000       2.80885000       7.47355000       1.42106802       0.16177986       1.39945607
Cr       7.21787000       0.16157000       1.28667000      -0.63744355      -1.11193718       0.65767253
Cr       3.62031000       1.59890000       7.52741000       1.36283625      -0.42698231       0.63071950
Cr       2.30674000       1.39382000       1.29899000       0.80549824      -0.67493965       0.77695409
Cr       0.99908000       1.29865000       8.65526000      -2.10649853       0.70610029      -0.05639035
Cr      -0.02607000       0.10705000       0.09851000       1.14408696      -0.67751028      -0.85766872
Cr       7.80484000       1.59247000       4.47388000      -0.18931177      -2.88592437      -0.87073893
Cr       3.02694000       0.21318000       4.61689000      -0.91107806      -1.94519080      -1.26994982
O       -2.53768000       1.35529000       8.19294000      -0.95447821      -0.51078652       0.94529415
O        8.55546000       1.58212000       0.71249000      -1.09917031       0.73413406      -0.21707438
O        2.54249000       0.12833000       8.13653000      -0.88141323      -0.09954232       1.52328551
O        3.50043000       2.68510000       0.57897000       0.06217777       1.19576892      -1.21684098
O       -0.13124000       1.30691000       7.08884000      -1.33349813      -0.04959950       0.58579999
O        5.81777000       1.59515000       1.45818000       2.07215751       0.30296642       3.18137808
O        4.84957000       0.07559000       7.15435000       0.87559171       0.66276429      -0.20825680
O        1.08324000       2.87499000       1.73868000      -0.86418338      -0.14288806       0.36987603
O       -2.22483000       2.94283000       5.74104000      -0.24219295       1.56198039       0.82293435
O        7.84811000       0.01269000       3.18928000       0.60823993       1.26128897      -1.55481040
O        2.77102000       1.59144000       5.91245000      -1.23439703       0.93909324      -1.73993570
O        3.03262000       1.56034000       3.15593000       0.73893475       0.47828194       0.55332261
Zn       5.72572000       0.18273000       5.41444000      -0.94345153      -0.22384479      -0.14385427
Zn       0.05879000       2.70105000       3.41771000       0.67686844       0.40560587       0.00276370
Zn       0.50851000       1.25613000       5.42520000       1.46790185       0.11745330      -2.36435525
Zn       5.04991000       1.56148000       3.46380000       0.16175524       0.22192823      -0.94958102
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.93611916 magmom=26.8628147 free_energy=-158.9463744 stress="-0.05328604135876803 -0.014190649385863265 -0.004410178689582836 -0.014190649385863265 -0.07125105300375632 0.0078124310562901955 -0.004410178689582836 0.0078124310562901955 -0.06231118797636122" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.39710000       2.77946000       7.45138000      -0.64508509       0.37094735       1.95363399
Cr       7.24858000       0.14542000       1.33432000      -0.53255212      -0.92240727       1.30928532
Cr       3.56435000       1.61660000       7.56744000      -0.19032792       0.20376490      -0.56733883
Cr       2.41731000       1.36340000       1.29739000      -2.37466023      -0.19706072      -0.19023813
Cr       0.87384000       1.32861000       8.66139000       1.06860817       0.95622647       2.32115939
Cr       0.01440000       2.95702000       0.02838000       0.30945425       0.10398397      -0.85652280
Cr      -2.03697000       1.61400000       4.52771000      -0.42988625       0.93088267      -2.05011642
Cr       2.99051000       0.15235000       4.55182000      -0.43548026      -0.35996403      -2.18607799
O       -2.57634000       1.37111000       8.20963000      -0.35514685      -0.43462320       0.89880384
O        8.50274000       1.49298000       0.56728000       0.08655662       1.16026882      -0.15892779
O        2.44426000       0.14753000       8.43596000       0.05296593      -0.50523708      -2.74748047
O        3.60183000       2.70960000       0.53042000      -0.83694809       0.66312124      -0.24823265
O       -0.24213000       1.27017000       7.07571000       1.62139050       0.44905681      -1.10811739
O        6.01074000       1.58767000       1.68065000      -1.08323259       0.17096767       0.19250599
O        4.82267000       0.18731000       7.11597000      -0.13574259      -0.72005945       0.29831812
O        0.89425000       0.00371000       1.70710000       1.65328214      -0.71880181       0.83345398
O       -2.05403000       0.19237000       5.76582000      -1.75572376      -1.46949032      -0.10781596
O        7.73255000       0.16168000       3.16794000       1.75826272      -0.53734188       0.99089297
O        2.66178000       1.65058000       5.73846000      -0.38197367      -0.51238342       2.05245860
O        3.02420000       1.52625000       3.05970000       1.12026178       0.45166495       1.66718278
Zn       5.73918000       0.09110000       5.43429000      -0.40220107       0.13356085      -0.60324709
Zn       0.01459000       2.77513000       3.50509000       0.46252395       0.31499972      -1.34492994
Zn       0.61204000       1.22432000       5.30571000       0.53008811       0.56270916       0.29950646
Zn       5.01076000       1.62744000       3.48630000       0.89556632      -0.09478541      -0.64815599
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.34453651 magmom=26.8547013 free_energy=-158.35780684 stress="-0.06634706998590602 -0.007155784956015257 -0.004973819800229606 -0.007155784956015257 -0.08842350282159354 -0.0036671706438122058 -0.004973819800229606 -0.0036671706438122058 -0.06456036469833876" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.36024000       2.78420000       7.50679000      -0.64315515       0.84545093      -1.02319457
Cr       7.23827000       0.07880000       1.46427000       0.51598684       0.50121694      -1.68719585
Cr       3.50232000       1.64318000       7.54840000      -0.79603022      -0.42504112      -0.69867846
Cr       2.39500000       1.31978000       1.33388000      -1.78354776       1.17942940       1.00365217
Cr       0.79116000       1.41542000       8.80313000       3.25279974       0.57999725       0.26498098
Cr      -3.97552000       2.84654000       8.78490000      -1.16491493       0.65954187       1.39524904
Cr      -2.04041000       1.66865000       4.47780000      -0.40384513       0.26567512       1.09495747
Cr       2.89729000       0.05806000       4.37718000      -0.20291662       0.65607705       2.49168311
O       -2.71179000       1.31979000       8.42792000       1.94497707       0.58578084      -1.43731183
O        8.49910000       1.57449000       0.38756000      -0.47239993      -0.39460351       2.16428711
O        2.23848000       0.08502000       8.39725000       0.64102703      -0.10793770       0.07054201
O        3.64380000       2.89429000       0.36775000      -1.11970216      -0.72023773       2.01090484
O       -0.10904000       1.31236000       7.09076000      -0.13351813      -0.04296383      -0.77568293
O        6.09318000       1.58416000       1.90657000      -1.43265175      -0.31472884      -1.04609521
O        4.77526000       0.16901000       7.20043000       0.10645089      -0.49613104      -1.76706829
O        0.93920000       2.92185000       1.69381000       0.41875636      -1.02415543       1.09208753
O       -2.13127000       0.18322000       5.78162000      -0.98811455      -0.53822634       0.54615682
O        7.90023000       0.23063000       3.25536000       0.91818390      -1.12884837      -1.63685628
O        2.58215000       1.64481000       5.79298000       0.33717479      -0.74867436      -0.35760197
O        3.14725000       1.54790000       3.19460000      -0.33901190      -0.43421717      -2.70743941
Zn       5.72289000       2.95795000       5.41329000      -0.73963828       0.58912468       0.31805481
Zn      -0.00487000       2.86853000       3.54068000       0.89459336      -0.32978289      -2.31582719
Zn       0.76745000       1.21900000       5.15243000      -0.27914177       1.24486205       2.27214800
Zn       5.01559000       1.69580000       3.50007000       1.46863831      -0.40160782       0.72824811
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.86840621 magmom=26.8556478 free_energy=-158.87729247 stress="-0.08307491735433017 0.016540483000412037 -0.011731476047013356 0.016540483000412037 -0.06211666666956273 -0.015209179377385158 -0.011731476047013356 -0.015209179377385158 -0.046226048469624505" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.34817000       2.84138000       7.50638000       0.90256229       0.59189122       0.49809193
Cr       7.23628000       0.03467000       1.50992000       0.09725898       0.31823600      -2.97409905
Cr       3.41486000       1.64332000       7.49253000       0.70261153      -1.46034354       1.06147602
Cr       2.26199000       1.32994000       1.41180000       0.77986377      -0.32054219      -2.02021687
Cr       4.93003000       1.52243000       0.09907000      -0.69440913      -0.73910093      -0.88623158
Cr      -3.97404000       2.78626000       8.75270000      -0.98035651       1.19128947       0.81149562
Cr       7.79817000       1.72203000       4.46806000       0.08374849      -2.84506870       0.61365291
Cr       2.80749000       2.95867000       4.31170000       1.39953475       0.04475619       0.76972358
O       -2.56778000       1.34730000       8.43388000       0.46169786      -0.74504181      -1.63059371
O        8.43207000       1.61924000       0.53788000      -0.96447309      -0.51507128       0.47679611
O        2.11564000       2.94808000       8.34607000       1.19649490       0.84870505       0.60467257
O        3.49301000       0.01010000       0.53884000       0.99208994      -0.79740201       0.04243501
O        0.00400000       1.37940000       7.08316000      -1.04411623      -0.02044041       0.20200526
O        5.96365000       1.53398000       1.84136000      -0.09143528       0.03595012      -0.08608057
O        4.73597000       0.04045000       7.09304000      -0.18384953       0.69994806       0.23631773
O        1.13799000       2.75242000       1.78138000      -2.19122120       1.26904069       0.35813992
O       -2.32286000       0.03528000       5.85698000       0.35265141       1.32630909      -0.16137509
O        8.11782000       0.14266000       3.15806000      -1.26718498       0.93738011      -0.05445199
O        2.65911000       1.50360000       5.76440000       0.27992969      -0.02823170      -1.41504261
O        3.13684000       1.49783000       3.00764000       1.13774060      -0.25247007       1.92178989
Zn       5.66361000       2.89810000       5.39545000      -0.92494904       0.94688145       0.61602431
Zn       0.04041000       2.93692000       3.47864000       2.22027937      -0.60990948      -0.88273228
Zn       0.89452000       1.27726000       5.10242000      -2.05723824       1.12038939       2.41087932
Zn       5.08623000       1.73932000       3.55471000      -0.20723035      -0.99715473      -0.51267644
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.1149788 magmom=26.8610834 free_energy=-159.12293271 stress="-0.05848502033016309 0.015418894932860076 0.0030338125752783426 0.015418894932860076 -0.07373618201407224 -0.018074946597048735 0.0030338125752783426 -0.018074946597048735 -0.051150329218435195" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.27870000       2.93046000       7.49885000      -1.02735287      -0.50520609       0.63879666
Cr       7.21689000       0.01723000       1.40427000      -0.60035519       0.82143518      -0.10439601
Cr       3.36460000       1.56662000       7.47187000       0.83622936      -1.19079556       0.64180403
Cr       2.19181000       1.32759000       1.40387000       2.14672611       0.25331194      -1.28251418
Cr       4.97593000       1.58306000       0.15790000      -2.75693148      -1.20075790      -2.00635285
Cr       5.83061000       2.78355000       8.77321000      -0.32389062       0.45173897       0.30952885
Cr       7.77784000       1.63919000       4.50167000       0.42885659      -0.89046973      -0.36375556
Cr       2.81788000       2.90555000       4.30415000       1.29954679      -0.93212364      -0.58712186
O       -2.46733000       1.32184000       8.21521000      -0.98822287       0.44234181       1.27772103
O        8.30498000       1.57914000       0.71610000       0.79483792      -0.58508418      -1.57584120
O        2.19891000       0.02444000       8.42676000       0.44296269       0.69430792      -0.93465098
O        3.50904000       2.89223000       0.71243000       0.07845304      -0.00259542      -0.89506854
O       -0.08854000       1.44756000       7.17169000       1.76225478       0.00462429      -0.90783610
O        5.88610000       1.48504000       1.73995000       1.08141639       0.43266226       2.62240787
O        4.67174000       0.00560000       7.14043000       0.00546091       0.53466949      -0.11885771
O        0.98477000       2.79780000       1.77210000       0.07058138       0.05572993      -1.82395653
O       -2.34191000       0.07301000       5.85303000       0.40152230       0.44641024      -0.44040270
O        8.03812000       0.15910000       3.10321000       0.50505277      -0.27350837       1.38381406
O        2.87312000       1.39221000       5.54065000      -0.74311204       0.74716472       2.52362271
O        3.16191000       1.38101000       3.08059000      -0.05134425       0.63001700      -0.87418382
Zn       5.56451000       2.89427000       5.39999000       0.19503447       1.15254305       1.44303868
Zn       0.17611000       0.00647000       3.39126000      -1.35285626      -0.06454196       1.38421646
Zn       0.90668000       1.39260000       5.17123000      -1.73954428       0.32168714       1.58472080
Zn       5.15535000       1.72713000       3.59046000      -0.46532563      -1.34356108      -1.89473311
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.44273547 magmom=26.8073789 free_energy=-158.45694664 stress="-0.04586992057923306 -0.003284959911206314 -0.005552571760507867 -0.003284959911206314 -0.08016384326958219 0.0011376539929098934 -0.005552571760507867 0.0011376539929098934 -0.07911349003252165" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.25224000       0.04514000       7.50383000      -1.61776795      -0.56198697      -0.12981894
Cr       7.17115000       0.03875000       1.30948000       1.11629578       0.11735662       2.59473339
Cr       3.37101000       1.43438000       7.48773000       1.31083248       1.75201607       1.39530863
Cr       2.25143000       1.32604000       1.31902000      -0.32050125       0.85186075      -0.83662335
Cr       4.90077000       1.56815000       0.11575000       1.58332138      -1.36026156       0.39049820
Cr       5.73544000       2.80842000       8.79636000      -1.02598493       0.34684203      -2.67856050
Cr       7.78247000       1.51535000       4.51945000       0.35846868       2.18254636      -0.36957516
Cr       2.92292000       2.81964000       4.29093000       0.17466577       0.92599420       1.26468689
O       -2.60283000       1.36018000       8.21401000       0.67359718       0.37046618       0.35011807
O        8.32964000       1.48895000       0.58982000      -0.02276349       0.33174281      -0.34069078
O        2.30023000       0.14542000       8.38495000      -1.45422359      -1.11830552      -0.49768939
O        3.56725000       2.80683000       0.67925000      -1.78240679       1.15505369      -0.16090152
O        0.03127000       1.51387000       7.18431000      -0.12448712      -0.03803508      -1.10654230
O        5.97554000       1.52933000       1.88032000      -0.17086516       0.00798446      -1.58374393
O        4.62138000       0.02816000       7.26872000       0.56156958      -0.73867584      -2.58215158
O        0.80283000       2.92042000       1.45399000       3.15031905      -0.69267069       5.36878323
O       -2.17916000       0.14617000       5.76839000      -0.38057564      -1.76903018       1.82185561
O        7.94773000       0.09644000       3.27774000       0.85574995      -0.98864735      -2.29315748
O        3.00375000       1.38809000       5.64452000      -1.82200056      -0.33962002      -0.58199259
O        3.13031000       1.35067000       3.08393000       0.05818601      -0.08574247      -1.44774324
Zn       5.46837000       2.95219000       5.45943000       0.64236734       0.49347727       0.73659946
Zn       0.27057000       0.02706000       3.37052000      -1.06390810      -0.00487491       0.15000615
Zn       0.81941000       1.53117000       5.31558000      -0.21717215      -0.24996955       0.28173438
Zn       5.20716000       1.64559000       3.55546000      -0.48271646      -0.58752030       0.25486674
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.87029583 magmom=27.1010953 free_energy=-158.88419764 stress="-0.050335897792423964 -0.005589649994722979 -0.0019389227315330952 -0.005589649994722979 -0.06222429865455193 0.0045151642934271935 -0.0019389227315330952 0.0045151642934271935 -0.09335101884417661" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.31244000       0.08932000       7.48997000       0.15406306      -0.51211667       1.43886820
Cr       7.18500000       0.07248000       1.37164000       0.93568148      -0.18594694      -0.46010228
Cr       3.43582000       1.38318000       7.54572000      -1.63865960       0.79767194      -1.63646033
Cr       2.29597000       1.37590000       1.20921000      -1.55314643       0.84289118       0.85185055
Cr       4.88594000       1.48950000       0.07614000       0.84329282       0.28956255       0.23653601
Cr       5.64634000       2.86312000       8.75321000       3.31821074       0.70616991       1.35895281
Cr      -2.05020000       1.46713000       4.51978000       0.31580040      -0.74208144      -0.27880086
Cr       3.03640000       2.77626000       4.32702000      -0.90162879       0.94141404      -0.50000827
O       -2.71386000       1.45859000       8.31560000       0.50340283      -0.26928459      -1.22498128
O        8.41231000       1.45238000       0.37990000      -0.69741254      -0.22404687       2.23983451
O        2.13083000       0.06345000       8.31099000       1.42812875      -0.59963830       0.37663783
O        3.46109000       2.90604000       0.52848000       0.58205270      -0.06561275      -0.15833780
O        0.11354000       1.56756000       7.17898000      -2.42794022      -0.22627479       0.01671565
O        6.01193000       1.57911000       1.69490000      -1.16813751      -0.54158880       1.53573932
O        4.66060000       2.88460000       7.10667000      -0.59815365      -0.21230620       1.42001025
O        1.03305000       2.89269000       1.65451000      -0.66082154      -0.25431207      -0.65224408
O       -2.05749000       2.93826000       5.84868000      -1.68021008       0.23320578      -1.80900623
O        7.95466000       2.87967000       3.15549000       0.84250406       0.91671268      -0.33728803
O        2.82357000       1.35225000       5.69799000      -0.85330435      -0.31182305      -0.42686603
O        3.08595000       1.33400000       2.91618000       1.37948257      -0.14945747       1.83445018
Zn       5.41745000       0.07637000       5.52342000       2.03461399       0.11017720      -2.77885794
Zn       0.31240000       0.04642000       3.39305000      -0.70019371      -0.01603971       0.88212098
Zn       0.72015000       1.65589000       5.44672000       0.82867628      -0.32467849      -1.57877497
Zn       5.23514000       1.53281000       3.53446000      -0.28630125      -0.20259714      -0.34998819
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.1186935 magmom=27.0848371 free_energy=-159.13456742 stress="-0.06219085583725927 0.003825838662493608 0.010588991843813579 0.003825838662493608 -0.08199155060969918 0.0008080344471345317 0.010588991843813579 0.0008080344471345317 -0.05917005063565586" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.38561000       0.09394000       7.49632000      -2.58231529      -0.75057325      -1.12591659
Cr       7.22964000       0.08752000       1.43182000      -0.59397156      -1.04486535      -1.73599722
Cr       3.40623000       1.37888000       7.52147000      -1.41739644      -1.01339384      -0.45166953
Cr       2.26930000       1.46096000       1.17711000       1.40715542      -0.92998190       1.80390015
Cr       4.92689000       1.42513000       0.03097000      -0.61968656       0.36581653      -0.22614953
Cr       5.73037000       2.94777000       8.77850000       0.87873443      -0.47743275       1.29278822
Cr      -1.99793000       1.38858000       4.48843000       0.36053268      -0.79915067      -1.93896423
Cr       3.08412000       2.78414000       4.34208000      -1.38953672      -0.00894815       0.18159160
O       -2.78620000       1.50901000       8.25528000       1.11197714       0.11495490      -0.28776205
O        8.45548000       1.39226000       0.48297000      -0.78779642       0.32465349       0.69182496
O        2.13991000       2.84039000       8.33529000       1.40270190       0.60731121      -0.44048405
O        3.46949000       0.06596000       0.37863000      -0.09757496      -0.47204146       1.89997342
O       -0.21986000       1.57296000       7.25435000       1.41896470      -0.04122808      -1.92913450
O        5.89707000       1.52985000       1.67816000       0.86829384      -0.17645562       1.71506036
O        4.64736000       2.75784000       7.18616000       0.68949173       1.27111472      -1.51168170
O        1.18169000       2.85229000       1.74420000      -1.88429210       1.68460066      -0.39924904
O       -2.18386000       2.82016000       5.70301000      -0.93698748       1.25668442       1.59493936
O        8.10419000       2.84889000       3.04913000       0.80011397       0.38668447       1.46088705
O        2.54920000       1.28417000       5.61928000       0.97631570       0.37516135       1.50527363
O        3.22259000       1.30870000       3.05474000       0.26561159       0.26547840      -1.38992461
Zn       5.46410000       0.15996000       5.45527000       1.10109234      -0.75564165       0.24234264
Zn       0.31667000       0.06601000       3.47161000      -0.50609830       0.02337814       0.07015586
Zn       0.65608000       1.75648000       5.48533000      -0.06619250      -0.51885599      -0.41497374
Zn       5.24428000       1.41799000       3.51764000      -0.39913711       0.31273043      -0.60683047
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.26800188 magmom=26.9613714 free_energy=-159.2779947 stress="-0.06944489815638684 0.009440521253173437 0.018873076112483494 0.009440521253173437 -0.06310695292102966 0.00805552990378525 0.018873076112483494 0.00805552990378525 -0.04434678148937324" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.57238000       0.05401000       7.44365000       0.16151980      -0.11145683       0.05509926
Cr       7.25056000       0.03711000       1.43321000       0.83401393      -1.75385616      -0.24813700
Cr       3.31066000       1.33090000       7.44778000       3.46698942      -0.01318814       1.36987136
Cr       2.30472000       1.51347000       1.27531000       1.09486012       0.46740202       0.63305315
Cr       0.88681000       1.39378000       8.83122000      -0.84203526       0.59995495       0.21512490
Cr       0.05049000       0.05031000       0.01574000      -3.17687025      -0.52760078      -0.97122607
Cr      -1.93492000       1.28223000       4.37643000      -0.76167176       2.83682613       1.34524009
Cr       3.03394000       2.79927000       4.35846000      -0.83421499       0.06952588       0.95119271
O       -2.76152000       1.53292000       8.19562000       0.72311409       0.25703876       0.60314383
O        8.45214000       1.38162000       0.68345000      -0.01971238       0.68848557      -0.72684665
O        2.32940000       2.76781000       8.33825000      -0.80058713       0.48635078       0.10667534
O        3.51545000       0.09078000       0.49517000      -1.18180373      -0.33816919      -0.02967469
O       -0.35701000       1.54556000       7.10986000       1.11416004      -0.02393557      -0.11978251
O        5.94027000       1.44108000       1.78364000       0.83154245       0.37966120      -0.88164662
O        4.71023000       2.84137000       7.19700000      -0.40199545       0.04258983      -1.09789463
O        1.03248000       0.10107000       1.62749000       0.69891647      -0.41469897       2.06724327
O       -2.43426000       2.88968000       5.68043000       1.05270758      -0.77398797       0.65350196
O        8.30591000       2.89498000       3.16001000      -1.18656184      -1.43670089      -1.98613105
O        2.53691000       1.28360000       5.74326000      -0.17100293       0.41181259      -0.95980358
O        3.33498000       1.33850000       3.08279000      -1.31137824       0.09081154      -1.22899715
Zn       5.56715000       0.20492000       5.36381000      -0.58747799      -1.24498623       1.85312701
Zn       0.30525000       0.09147000       3.57370000       0.92538828       0.34004022      -1.25832232
Zn       0.59035000       1.82684000       5.47712000       0.66977951      -0.90296007       0.02556044
Zn       5.24139000       1.32246000       3.49569000      -0.29767973       0.87104134      -0.37037105
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.72458054 magmom=26.8568792 free_energy=-158.73752955 stress="-0.05984798285355183 0.004531721912391046 0.002236650019403404 0.004531721912391046 -0.055759512515787674 0.019018005009201543 0.002236650019403404 0.019018005009201543 -0.07037014319538872" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.74981000       0.00564000       7.38577000       4.62467664       0.65961948       2.78296634
Cr       7.32078000       2.85501000       1.41735000      -0.45755377       0.61361687      -1.89605811
Cr       3.39504000       1.28501000       7.44107000       0.79937430       1.95393428       1.41513471
Cr       2.39249000       1.57814000       1.41936000      -2.02093073       0.24271514      -2.72268913
Cr       0.85185000       1.40033000       8.79585000      -0.47858588       0.24107177       0.26849704
Cr       0.01140000       0.08676000       0.06421000      -1.28327356      -0.23627046      -0.08746545
Cr      -1.91296000       1.29694000       4.31199000      -0.80934602       0.61480140       1.11504577
Cr       2.92494000       2.81973000       4.41107000       0.28031946       0.75421569      -0.48611756
O       -2.67242000       1.56776000       8.31600000      -1.00378747      -0.36125252       0.22891201
O        8.47689000       1.45635000       0.70398000       0.50585655      -0.75329510      -1.49538962
O        2.30868000       2.81908000       8.36006000       0.13459468      -0.19137227      -0.91967453
O        3.47446000       0.04218000       0.59562000       0.20888983       0.65744930      -0.57300325
O       -0.26276000       1.49194000       7.08490000      -1.12381489       0.05173801       0.57680551
O        6.08645000       1.39527000       1.61116000      -1.52328138      -0.35383450       1.83325350
O        4.72501000       0.00449000       7.08466000       0.58897897      -1.40433113       0.28595533
O        0.97321000       0.27334000       1.75448000       0.87404616      -1.13907505       0.77509624
O       -2.39884000       2.87195000       5.72497000       0.11055483      -0.58663039      -2.52287121
O        8.21577000       2.76508000       3.05776000       0.44438381       0.41447484       0.78522671
O        2.61923000       1.36586000       5.70686000      -0.54210674      -0.17207608       0.10410556
O        3.17438000       1.39983000       3.01813000       1.54341847      -0.42373930       2.86276086
Zn       5.63124000       0.18029000       5.34848000      -1.06974204      -0.98689937       0.71421379
Zn       0.34097000       0.14004000       3.62318000      -0.16527935       0.45101582      -2.06270748
Zn       0.55136000       1.84908000       5.44796000       0.83901234      -1.02940111       0.64698617
Zn       5.22889000       1.27655000       3.45828000      -0.47640421       0.98352467      -1.62898320
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.87037755 magmom=26.942431 free_energy=-157.88782663 stress="-0.04400337474953124 0.004374060493093921 0.021922819615518882 0.004374060493093921 -0.09626035765831592 0.008432294900954282 0.021922819615518882 0.008432294900954282 -0.08100294450383233" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.70423000       2.93811000       7.44298000       1.26933536       0.06880196       0.74175541
Cr       7.36378000       2.70733000       1.30453000      -2.90006972       1.47198091      -0.22448694
Cr       3.56388000       1.34413000       7.50211000      -2.26619358       1.05957320      -1.59980559
Cr       2.39741000       1.66074000       1.48274000      -0.66801163      -0.66797066      -0.28229518
Cr       0.78883000       1.42419000       8.78455000       1.30333248       0.03260325       1.00627927
Cr       9.76966000       0.10319000       0.09144000       3.79764042      -1.68783274      -0.08311237
Cr      -1.94574000       1.35110000       4.30472000      -0.24058689      -2.66735769      -0.94149844
Cr       2.81022000       2.88630000       4.45649000       0.91630078       0.70844925       0.77509789
O       -2.79329000       1.56104000       8.53532000       0.26352904       0.42903983      -0.94482913
O        8.58266000       1.46804000       0.42527000      -2.02579856       0.30817435       1.06256558
O        2.20772000       2.88813000       8.25342000       1.29196819      -0.54583776      -0.18354710
O        3.51203000       0.07017000       0.56783000      -0.35594258       0.20037570       0.43704474
O       -0.34053000       1.43429000       7.26365000      -0.23174187       0.41585644      -2.53473408
O        6.00705000       1.29993000       1.60356000       0.17309931      -0.31564124       0.41553639
O        4.80258000       2.86816000       7.10647000       0.57427708      -0.24163446       0.16801533
O        1.12687000       0.23394000       1.92338000      -0.32179554      -0.59984376      -1.51389189
O       -2.15123000       2.75980000       5.47032000      -1.04476215       1.48535973       3.26551716
O        8.07927000       2.69831000       3.03838000       1.27123312       1.89309437      -0.92356037
O        2.67485000       1.42867000       5.65927000      -0.49904499      -0.30171940       3.08345324
O        3.12967000       1.42655000       3.31116000       1.01348959       0.01995713      -3.13510780
Zn       5.63732000       0.09045000       5.36206000       0.09225573      -0.59466734      -0.56607235
Zn       0.38514000       0.22695000       3.59767000      -1.31328259       0.05287918      -0.06239704
Zn       0.54855000       1.81289000       5.43651000       0.20859123      -0.90210638       1.59213797
Zn       5.19618000       1.28243000       3.34984000      -0.30782226       0.37846614       0.44793529
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.01649835 magmom=27.000929 free_energy=-158.03147368 stress="-0.06955193261674138 0.014783682437066804 0.005710341557369453 0.014783682437066804 -0.08322875749704611 -0.005828961638035157 0.005710341557369453 -0.005828961638035157 -0.06628643959800815" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.55831000       2.91165000       7.56561000      -0.93618733       0.95846854      -0.31852231
Cr       7.24710000       2.62931000       1.17348000      -1.81095444       2.67809090       1.58670656
Cr       3.61747000       1.46364000       7.47708000      -0.67717676      -1.22759493       0.32114423
Cr       2.35411000       1.69005000       1.51256000       1.45112486      -2.44512339      -1.62379700
Cr       0.79024000       1.44985000       8.81692000       0.91034535       0.14068075      -1.13464362
Cr      -0.03986000       0.02958000       0.12436000       0.83336208       0.51944326       0.14334581
Cr       7.86726000       1.31256000       4.26489000      -0.21758627       1.49559184       0.47552567
Cr       2.75000000       0.02493000       4.55409000       1.33887010      -0.49480864       0.74905904
O       -2.86054000       1.57722000       8.57600000       1.90518581      -0.48747875      -1.01757163
O        8.48087000       1.52490000       0.32485000       1.30923116      -2.00598326       2.34991260
O        2.26822000       2.87368000       8.13800000       0.86914663      -0.56785029       0.78796057
O        3.52464000       0.12142000       0.55841000      -1.36366547      -0.25372222       0.60556129
O       -0.44862000       1.47412000       7.14428000       1.91339453      -0.36773401       0.07286754
O        5.97291000       1.18907000       1.57237000       0.29091096       0.03484050       0.18369440
O        4.99400000       2.77035000       7.22104000      -0.28352801       1.65992405      -1.70230067
O        1.20255000       0.11261000       1.77816000      -2.58914756       1.76772025       1.71202856
O       -2.02841000       2.82849000       5.62481000      -1.42200424      -0.16272822       0.39300371
O        8.10456000       2.89154000       2.94126000       0.71513093      -1.11678096      -0.54652172
O        2.66795000       1.45298000       5.96775000      -1.83408034       0.41173535      -3.69451670
O        3.20392000       1.48762000       3.24980000      -0.39206307       0.39784508      -0.29831161
Zn       5.63659000       2.92232000       5.34507000       0.47786271      -0.24058396      -0.21866284
Zn       0.37376000       0.32462000       3.56463000      -0.94490599      -0.63768934      -0.65631628
Zn       0.55913000       1.72638000       5.48596000       0.21970627      -0.14506681       0.35362553
Zn       5.15048000       1.31377000       3.27046000       0.23702811       0.08880426       1.47672886
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.51518321 magmom=26.9342588 free_energy=-158.52362368 stress="-0.06627668217813505 0.014014012711525393 0.0012256989675828878 0.014014012711525393 -0.05889350779122292 -0.008054564548293277 0.0012256989675828878 -0.008054564548293277 -0.05874559441081067" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.47081000       2.93201000       7.64938000      -0.36554375       1.02137924      -1.79482301
Cr       7.08478000       2.68015000       1.14845000       4.34029570       0.79471109       1.62109113
Cr       3.63699000       1.51527000       7.42795000       0.83773052      -1.31067582       0.71650451
Cr       2.33706000       1.60505000       1.47035000      -0.94017965       0.01716743      -0.89737219
Cr       0.83948000       1.46375000       8.79770000      -0.72180221      -0.32443742      -1.43858595
Cr       0.06521000       2.91881000       0.14076000      -1.25551710       0.34943652      -0.86601453
Cr       7.81875000       1.32194000       4.23852000       0.25265461       1.35862920       0.85727594
Cr       2.78126000       0.09179000       4.68004000       1.28411121      -0.25266259      -4.03650527
O       -2.59980000       1.53108000       8.44692000      -0.37112341      -0.27784569       0.29886508
O        8.51249000       1.36096000       0.58137000      -0.61554980      -0.13149978      -1.44002092
O        2.38514000       2.78281000       8.18146000      -0.37681586       0.52942750      -0.83351305
O        3.44079000       0.12646000       0.60360000       0.30242222      -0.03639381       0.66457464
O       -0.26385000       1.48376000       7.15896000      -0.04043566      -0.00425119       0.72801115
O        5.95674000       1.17102000       1.46999000      -1.11877193       0.77822894       2.60381482
O        5.05537000       2.94542000       7.15703000      -1.71527314      -0.15201966      -0.34831085
O        0.96846000       0.19346000       1.81440000       1.79962497      -0.62593940      -0.04392370
O       -2.17199000       2.92988000       5.81777000      -0.83016046      -0.54586952      -1.70942316
O        8.15633000       2.92687000       2.82815000      -0.62052602      -0.96759621       1.44777304
O        2.47466000       1.55314000       5.79677000       1.36976870       0.27961087       2.66780387
O        3.16588000       1.61689000       3.14983000       0.24036798      -0.22357627       1.73416754
Zn       5.65246000       2.78779000       5.30214000       0.72561276       0.20125641      -0.01223942
Zn       0.31428000       0.39142000       3.52336000      -1.14780236      -0.69117475       0.61942006
Zn       0.58158000       1.63562000       5.52503000      -1.06944532       0.26166311      -1.26857218
Zn       5.12062000       1.34950000       3.28669000       0.03635797      -0.04756820       0.73000244
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.96041725 magmom=27.0153082 free_energy=-158.97208101 stress="-0.07139095737952239 0.003965352638105353 -0.002104078742777271 0.003965352638105353 -0.06953523193614686 -0.005302615909947499 -0.002104078742777271 -0.005302615909947499 -0.05967806588156152" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.41900000       0.03752000       7.61316000       0.04116064      -0.72341766      -1.04628551
Cr       7.14083000       2.79191000       1.23478000       1.06467013      -0.00182327       0.35178965
Cr       3.69752000       1.49981000       7.41687000      -2.10222866       0.31460341       1.79234790
Cr       2.28990000       1.52175000       1.40718000       1.21362423       1.31826312       1.31258273
Cr       0.87976000       1.44809000       8.75159000       1.65711346      -0.35008373       2.78658743
Cr       0.09209000       2.87870000       0.09678000      -1.23878470      -0.13605858      -1.27590269
Cr       7.79439000       1.39874000       4.26151000      -0.35869764      -0.58706498       1.84679601
Cr       2.87585000       0.14632000       4.61345000      -0.00745296       0.78481893      -0.62434933
O       -2.47319000       1.47304000       8.39151000      -1.30882318       1.08025300      -0.13298303
O        8.52726000       1.19854000       0.57554000      -1.46449214       1.17797435      -0.08209738
O        2.38216000       2.76446000       8.18856000       0.10690174       0.74441402       0.72587609
O        3.46415000       0.10394000       0.68775000       0.12473491      -0.31649168      -0.61197571
O       -0.13047000       1.49570000       7.27772000      -2.06285395       0.51116845      -3.69593420
O        5.80245000       1.30744000       1.63524000       1.70722980      -0.08754104      -0.10993300
O        4.85258000       0.08992000       7.11942000       1.87358229      -2.02852692      -1.09847077
O        1.00475000       0.15847000       1.78029000       0.28279689      -1.02788328       1.13252165
O       -2.37944000       2.93994000       5.67992000       1.87651368      -0.29999596       0.82582087
O        8.02461000       2.79917000       3.03362000       0.38104561       1.30179826      -1.19809662
O        2.56968000       1.65903000       5.87178000       0.02849479      -0.64254408      -0.10307143
O        3.08850000       1.68230000       3.31265000      -0.03641693      -0.99445691      -1.49737327
Zn       5.67983000       2.67600000       5.25297000      -1.19819728       0.70459669       0.72134235
Zn       0.20707000       0.41599000       3.52231000      -0.19758914      -1.07953490      -0.55586039
Zn       0.56119000       1.56708000       5.49118000       0.34440315       0.47114823      -0.07360310
Zn       5.10017000       1.37962000       3.36225000      -0.72673474      -0.13361548       0.61027178
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.16539283 magmom=26.8161212 free_energy=-159.18095852 stress="-0.04908913240209978 -0.004175056178675205 -0.00341555107530377 -0.004175056178675205 -0.07749819232663716 -0.00481433966134678 -0.00341555107530377 -0.00481433966134678 -0.06582888522448724" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.39136000       0.07461000       7.49653000      -1.85113658      -0.13307988       0.77478540
Cr       7.27636000       2.90279000       1.36733000      -1.85235558      -0.47721883      -1.85792863
Cr       3.67422000       1.47736000       7.48045000      -1.29901323      -1.29094496       1.06333128
Cr       2.30345000       1.49843000       1.42276000       0.95580314      -0.66282698      -0.83548512
Cr       0.97661000       1.41589000       8.82299000      -1.40341948       0.29442248      -0.15865126
Cr      -4.01364000       2.85717000       8.84834000      -0.11270373       0.66485893       0.33381467
Cr       7.76071000       1.44494000       4.37821000       0.15628395      -0.60574509       0.22789750
Cr       2.96478000       0.21919000       4.49614000      -0.91843345      -1.86908652       1.96896488
O       -2.64515000       1.54899000       8.37084000       1.50609567      -0.55500458      -0.62081723
O        8.43049000       1.25985000       0.48758000       0.63722085       0.92866494       0.98274438
O        2.29594000       2.85746000       8.35118000       1.06234292       0.14187188      -0.56404238
O        3.57433000       0.03108000       0.62224000      -0.31995318       0.13796822      -0.67648068
O       -0.25356000       1.58115000       7.05906000       1.28358104      -0.40673126       1.43026320
O        5.92489000       1.44914000       1.68922000       0.60372456      -0.58012192       0.93490830
O        4.89479000       2.85885000       7.06232000       0.50289919       0.79512256      -0.14815508
O        1.09446000       2.90681000       1.75227000      -1.58676471       1.35371223       0.90909971
O       -2.22440000       2.90331000       5.65752000      -0.29587576       0.42303029       1.39637266
O        7.88306000       2.89832000       3.10619000       1.62925863       0.57808887       0.29297956
O        2.78523000       1.65026000       5.89126000      -1.42977901       0.14023733      -2.13378889
O        2.96631000       1.60927000       3.25056000       0.91167106       0.94068118      -1.52385951
Zn       5.65386000       2.60685000       5.22994000      -0.08687348       1.41031328       1.78689993
Zn       0.08907000       0.38399000       3.52142000       0.57191081      -1.42233173      -1.29141958
Zn       0.54925000       1.52772000       5.41487000       1.51259907       0.72555172      -0.68164365
Zn       5.05356000       1.39638000       3.47524000      -0.17708270      -0.53143217      -1.60978944
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.56290209 magmom=26.7873847 free_energy=-158.5727639 stress="-0.04489600013267152 0.007362796795842498 -0.011842052195547804 0.007362796795842498 -0.07282675696000271 -0.023743704043693407 -0.011842052195547804 -0.023743704043693407 -0.08317190393994295" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.43825000       0.09363000       7.43308000       1.28823559      -0.25258680       3.39553448
Cr       7.31373000       0.02027000       1.40898000       0.35049737      -0.18109724      -0.63566859
Cr       3.57858000       1.41270000       7.55671000      -0.11177995       0.14759985      -1.74836527
Cr       2.34112000       1.46083000       1.39371000      -1.75484214      -0.17554690      -2.40129984
Cr       5.05989000       1.41106000       0.04480000      -1.48257570       1.05714308      -0.43970489
Cr       5.80838000       2.87307000       8.77408000       1.48943540       0.82383475       1.94622352
Cr       7.73564000       1.45776000       4.51694000       0.47691071       1.41184965      -0.50940972
Cr       2.98490000       0.20202000       4.45948000      -1.10552750      -1.52674675      -1.59258828
O       -2.67390000       1.52730000       8.30217000       0.81583212      -0.63613353       0.03237962
O        8.50920000       1.48538000       0.52870000      -0.03189328      -0.59766213       0.47233766
O        2.30966000       0.00256000       8.45765000       0.40074136      -0.47428260      -0.90635041
O        3.64882000       2.95043000       0.43248000      -0.87725114       0.33119510       1.32641121
O       -0.18005000       1.58014000       7.14643000       1.11585031      -0.46132042      -0.52001632
O        6.12868000       1.48113000       1.76214000      -1.77732288      -0.01378378       0.80805972
O        5.01109000       2.74765000       7.09326000      -1.35774064       0.32106723      -0.94163106
O        0.95551000       2.88721000       1.76756000       0.73322285       0.63429865      -0.62438103
O       -2.07173000       2.93813000       5.76551000      -1.98184615       0.02951986      -1.48406024
O        7.98147000       0.14523000       3.18109000       0.07074558      -1.74203993      -0.51520698
O        2.81924000       1.63930000       5.62270000      -0.77344012       0.37954673       3.05290325
O        3.00624000       1.62234000       3.07545000       1.73711705       0.22499571       1.37495205
Zn       5.61578000       2.61461000       5.27813000       0.05167205       1.21940848       1.39727575
Zn       0.01180000       0.28662000       3.47300000       1.31872951      -0.84167829      -0.54280792
Zn       0.60850000       1.53051000       5.30782000       0.71582191       0.61776747       0.80334307
Zn       5.00471000       1.38091000       3.51920000       0.68940770      -0.29534818      -1.74792976
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.52112683 magmom=26.8746076 free_energy=-159.53586433 stress="-0.06027228767811016 0.0030810217587216963 0.0048335575800208305 0.0030810217587216963 -0.06529268393503698 0.0009886902289268508 0.0048335575800208305 0.0009886902289268508 -0.04794064349887186" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.40422000       0.08625000       7.51900000       2.48134982      -1.49399237      -0.80957824
Cr       7.33763000       0.08185000       1.41388000      -0.20188733      -0.55510892       0.30993391
Cr       3.48216000       1.36207000       7.53233000       1.44145730       1.13428911      -0.25958741
Cr       2.28998000       1.42002000       1.25762000       0.54096408       1.24428910       1.18410358
Cr       4.99137000       1.46812000       0.09807000       0.71700273       0.30837284       0.04534652
Cr      -4.01342000       2.93440000       8.80343000      -0.60558667       0.24626933      -0.69794122
Cr       7.74831000       1.53500000       4.60277000       0.62334755      -0.01818865      -2.73073589
Cr       2.93169000       0.10993000       4.37669000      -0.52154440       0.58323314       1.16285274
O       -2.58908000       1.39990000       8.26715000      -0.32429554       1.04920193      -0.03825574
O        8.59770000       1.60376000       0.60143000      -1.37336672      -1.11629306       0.23600716
O        2.42021000       0.01162000       8.38817000      -0.69691239      -1.02488705       0.56035734
O        3.58267000       0.00409000       0.46572000      -1.03743613      -0.09863591       1.17707844
O        0.05708000       1.47237000       7.21746000      -1.54004443       0.25167846      -1.53597252
O        6.06533000       1.50577000       1.89141000      -0.00558699       0.38332073      -1.26094712
O        4.80236000       2.76974000       7.13515000      -0.26223962       0.89202760      -0.31800203
O        0.95281000       0.04536000       1.61820000       1.05355217      -0.60822765       1.51644345
O       -2.21988000       0.06030000       5.74924000      -0.58454772      -0.16106056       2.66516405
O        8.00753000       0.06583000       3.24769000      -0.45899252      -0.06229516      -0.59062920
O        2.74346000       1.62262000       5.76447000      -0.82151906      -0.65181934      -0.72825895
O        3.22473000       1.64324000       3.08121000      -1.90413824      -0.78193129      -1.57022237
Zn       5.58295000       2.69219000       5.37940000      -0.26788949       0.68051911       0.12781512
Zn       0.01812000       0.13970000       3.39791000       1.42452910      -0.18128320      -0.08462976
Zn       0.70905000       1.56734000       5.23044000       0.18833501       0.03674418       1.24512139
Zn       5.00535000       1.34123000       3.48618000       2.13544947      -0.05622237       0.39453678
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.21664781 magmom=26.8883435 free_energy=-159.22961916 stress="-0.06682675782432689 0.006314307323339018 -0.002457815710750883 0.006314307323339018 -0.061441121822665916 0.011894886283188986 -0.002457815710750883 0.011894886283188986 -0.039530076938943184" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.23472000       0.00328000       7.57195000      -1.39476112      -0.55533434      -1.02259500
Cr       7.34182000       0.10760000       1.43493000      -1.57559935      -0.90299202      -1.46241702
Cr       3.43935000       1.37687000       7.48453000      -1.54759439       1.64730858       2.14286853
Cr       2.26278000       1.45978000       1.19259000       0.65813104       1.00722526       1.91763541
Cr       4.93796000       1.54915000       0.12860000       0.70331677      -0.59429223      -0.79557915
Cr      -3.99810000       0.04710000       8.82429000      -1.28879306      -0.56722834      -0.95427538
Cr      -2.07040000       1.61445000       4.58248000      -0.38328005      -1.81580856       1.33806566
Cr       2.85239000       0.03241000       4.32849000       0.50245380      -0.07505064      -0.08218601
O       -2.57516000       1.42861000       8.25295000       0.46651141       0.44388847      -0.33387812
O        8.52422000       1.52776000       0.66592000      -0.07845477       0.31287603      -0.19136135
O        2.35609000       2.85748000       8.43036000      -0.18702440       0.82701288      -0.36492857
O        3.45495000       0.01142000       0.66481000       1.42458629      -0.01484186      -1.33654145
O        0.05628000       1.39868000       7.16035000      -0.76264794       0.81021498      -0.31607691
O        5.97852000       1.59289000       1.73560000       0.58268030      -0.36941125       1.51300621
O        4.56403000       2.93282000       7.18743000       2.64238592      -1.30991669      -0.99124761
O        1.09703000       0.03037000       1.60044000      -1.45742925      -0.67645356       1.32365847
O       -2.42054000       0.12436000       6.01599000       0.85385915      -0.24576873      -1.60555336
O        7.88052000       2.93351000       3.22687000       1.54197709       1.80151016       0.40396133
O        2.57843000       1.47496000       5.79423000       0.99388763       0.04294702      -1.28764233
O        3.08065000       1.52488000       2.93986000       0.54143490      -0.28450844       1.62424768
Zn       5.53490000       2.81102000       5.48067000      -0.11929067       0.25916755      -0.35184660
Zn       0.10687000       2.93497000       3.32681000      -0.07735142       0.29205125       0.09503219
Zn       0.81119000       1.60921000       5.19816000      -1.96723084      -0.45444514       0.72716964
Zn       5.09857000       1.29421000       3.47219000      -0.07176704       0.42184962       0.01048372
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.01031492 magmom=26.9436787 free_energy=-159.02418553 stress="-0.052763351544718784 0.0015226574326005797 0.014744411891495753 0.0015226574326005797 -0.0793903167220651 0.005766372864301878 0.014744411891495753 0.005766372864301878 -0.0582159368505997" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.15391000       2.86335000       7.52938000      -4.56921473       2.19860679      -0.13558448
Cr       7.26135000       0.07945000       1.40903000       0.59809946      -0.11711616       0.44063713
Cr       3.34751000       1.46823000       7.51923000       1.24662536      -0.37605240      -0.05410610
Cr       2.28965000       1.54425000       1.25725000      -0.23883709      -1.59559404       0.43788589
Cr       4.93008000       1.58988000       0.10922000       0.18360444      -1.81092406      -0.43354952
Cr       5.81096000       0.08566000       8.80249000       0.48279494      -0.52440088       0.11993892
Cr      -2.05255000       1.60801000       4.60897000      -0.20302439       0.18114006       0.66612843
Cr       2.81022000       2.91155000       4.28011000       0.85983185      -1.74335551       0.96354546
O       -2.58774000       1.55894000       8.26971000       0.80149369      -0.13823458       0.37390956
O        8.48028000       1.47041000       0.63504000      -0.75124201       0.50647624      -0.27404859
O        2.20749000       2.90111000       8.43355000       0.87360454       1.34502900      -0.92663183
O        3.59480000       0.01184000       0.62265000      -0.53233410       0.54622818      -0.00648491
O       -0.06513000       1.45415000       7.14604000       2.32433177      -0.93963149      -0.83293936
O        5.99187000       1.59376000       1.72312000      -0.38122895      -0.70318886       1.46157062
O        4.70231000       2.95366000       7.20454000      -1.21382500       0.16968166      -0.01958888
O        1.00491000       2.89144000       1.66438000       0.40119818       1.37539907      -0.99101779
O       -2.34204000       0.11461000       5.98269000       0.41680931      -0.24324043      -0.97539471
O        7.97689000       0.16707000       3.29566000       0.56570318      -0.69076377      -1.28316793
O        2.68885000       1.33796000       5.61537000      -0.01542669       1.15262492       1.58269275
O        2.92564000       1.36791000       3.07796000       1.30893201       1.26349819      -1.56547896
Zn       5.48612000       2.93656000       5.53286000       0.84049078      -0.10839809      -1.30481199
Zn       0.18794000       2.79240000       3.29319000      -1.35676239       0.67183374       1.28789062
Zn       0.80169000       1.62594000       5.19141000      -1.17101125      -0.86375705       1.09527963
Zn       5.19633000       1.26751000       3.48698000      -0.47061292       0.44413944       0.37332604
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.02044056 magmom=26.8231529 free_energy=-158.03429237 stress="-0.04132160286856684 -0.006627729054427106 -0.00505495683488131 -0.006627729054427106 -0.07661941320720587 0.0021828651814016034 -0.00505495683488131 0.0021828651814016034 -0.0949633209876882" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.29594000       2.86509000       7.43950000       0.86900453       1.27666073       1.82256526
Cr       7.18917000       0.03911000       1.41805000       1.76664384       0.12431149       0.29862354
Cr       3.30987000       1.56556000       7.55029000       2.29799809      -0.12149103      -0.88261678
Cr       2.31106000       1.55135000       1.36770000      -0.69227904       0.04747302      -2.20417822
Cr       4.94443000       1.54059000       0.05236000       0.10834631       0.54081532       0.16528370
Cr       5.77212000       0.09231000       8.79060000       0.16005466      -0.03996577       0.01556264
Cr      -2.04989000       1.58819000       4.64750000       0.42652900      -0.32483162      -3.75223064
Cr       2.82333000       2.76651000       4.28359000       0.56632067       1.99741458       1.77677128
O       -2.57171000       1.66290000       8.37652000       0.34376331      -0.87619679      -1.46332287
O        8.37674000       1.50084000       0.49936000      -0.81170979       0.25210262       0.87867769
O        2.16368000       0.18715000       8.31021000       0.37837126      -1.88529195       0.72339299
O        3.71838000       0.08623000       0.50773000      -1.70191427      -0.56378626       0.68538395
O        0.09530000       1.43063000       7.10637000      -1.16245078       0.30572638      -0.40817555
O        5.97642000       1.47923000       1.86472000      -0.38568678       0.55762470      -1.50088859
O        4.68295000       0.00115000       7.26027000      -0.76682705       0.53461756      -2.02496690
O        0.95219000       0.07463000       1.51969000       1.21735248      -0.02881846       2.91960212
O       -2.07113000       0.06198000       5.75720000      -1.25128500       0.91789544       2.40446351
O        8.15957000       0.26861000       3.20801000      -0.59413189      -1.38932880      -0.79562084
O        2.92042000       1.37060000       5.64857000      -1.24941190      -0.30218330       0.14096332
O        2.98993000       1.36308000       3.07114000       1.43844370      -1.08698003      -0.36826175
Zn       5.47050000       0.10196000       5.50802000       0.07026161      -0.56838088       0.12690021
Zn       0.21235000       2.67895000       3.32492000      -0.55355305       1.11307117      -0.70588367
Zn       0.70727000       1.59557000       5.23053000       0.54127735      -1.03100739       1.31516121
Zn       5.27280000       1.26438000       3.54636000      -1.01511728       0.55054927       0.83279440
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.48852617 magmom=26.8462625 free_energy=-158.49409189 stress="-0.05394097304755778 -0.010812185819657169 -0.005497897538663174 -0.010812185819657169 -0.06380343899223623 0.02511807229461727 -0.005497897538663174 0.02511807229461727 -0.08142896805275865" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.41131000       0.00198000       7.44903000       2.20556169       0.74591441       2.37178895
Cr       7.19289000       0.00697000       1.45278000      -0.78539368       0.42018755      -2.60245816
Cr       3.39012000       1.64498000       7.52987000      -0.48710575      -0.78441428      -0.18649082
Cr       2.30813000       1.55314000       1.38103000       1.86921779       1.50787003      -1.45476708
Cr       0.90128000       1.49033000       8.84180000      -0.88455721       0.95444010       0.57075348
Cr       5.74774000       0.09309000       8.79267000      -0.02637992       0.37498487       0.33755426
Cr      -2.01504000       1.55677000       4.49973000       0.29678344       0.45010430      -1.98759481
Cr       2.88598000       2.69209000       4.38306000       0.39634897       2.51023362      -1.48133347
O       -2.57928000       1.62839000       8.27094000      -0.15218270      -0.75747881      -0.31340604
O        8.21663000       1.58214000       0.48310000       1.37516129      -0.48670800       1.01148169
O        2.21454000       0.15203000       8.31999000       0.12840944      -1.13716591       0.05405682
O        3.56363000       0.10401000       0.46624000      -0.42763052      -0.72480092       0.31890577
O        0.05431000       1.43782000       7.10182000      -1.75494002       0.49447014       0.19487140
O        5.91834000       1.45950000       1.71716000      -0.11962390       0.53510030       1.61679767
O        4.56113000       0.13856000       7.11516000       1.97202982      -0.02120990       0.63804939
O        1.06457000       0.23063000       1.67952000      -1.32718139      -2.13574024       0.26010702
O       -1.98575000       0.10528000       5.72920000      -1.67199541      -0.57376334      -0.58256076
O        8.18328000       0.09042000       3.00327000       0.08686407      -0.22198284       2.10221701
O        2.92757000       1.39821000       5.68890000      -1.62388111      -1.60466631       0.36634667
O        3.29055000       1.27125000       3.01553000      -0.19961554       0.03912612       0.77529784
Zn       5.47199000       0.20418000       5.46814000       0.74876408      -1.37775192       1.27812434
Zn       0.21189000       2.61301000       3.35299000       0.25583261       0.90451674      -0.07860585
Zn       0.62240000       1.50199000       5.33236000       1.06986834      -0.55464732      -0.30962241
Zn       5.30581000       1.30145000       3.64790000      -0.94435441       1.44338161      -2.89951291
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.63177523 magmom=27.0507395 free_energy=-158.64808813 stress="-0.0663021219202152 0.005376897345873443 0.017665175351184354 0.005376897345873443 -0.08029096996545064 0.021271770913111058 0.017665175351184354 0.021271770913111058 -0.06047968311484676" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.43360000       0.13874000       7.56091000      -2.73433104      -1.91260246      -2.57630855
Cr       7.16318000       2.95994000       1.38640000      -0.13574048       0.66301522      -0.92255266
Cr       3.46664000       1.67829000       7.48057000      -0.15113581      -0.94134653       0.34989457
Cr       2.36774000       1.60414000       1.32681000      -1.09271557      -1.62591136       1.30464722
Cr       0.86833000       1.47724000       8.79710000      -0.33067643      -0.08859767       1.01791577
Cr       5.73596000       0.11603000       8.81297000       1.06902342      -0.13124806       1.58368281
Cr       7.90728000       1.51736000       4.24536000      -0.95452307      -2.69073519       3.72165158
Cr       2.99679000       2.72774000       4.43602000      -0.10763575      -0.21653781      -0.65328423
O       -2.72486000       1.48279000       8.14255000       0.21427620       0.85402648       1.18813744
O        8.36345000       1.60742000       0.59369000       0.09547766      -0.18119225      -0.44513267
O        2.25207000       2.88314000       8.38305000      -0.18883614       1.56361787      -0.76222397
O        3.37033000       0.03363000       0.47699000       1.52221025       1.00392613       0.73990470
O       -0.28226000       1.55368000       7.20349000       2.03740703       0.58410635      -1.41965765
O        5.86454000       1.53590000       1.70010000       0.46691226      -0.46105257       1.00275108
O        4.73977000       0.27454000       7.17600000      -0.32126200      -1.08264206      -0.64482891
O        1.06605000       0.09049000       1.79026000       0.31123544       0.12756204      -1.13138669
O       -2.19065000       0.07338000       5.59844000      -0.23738349      -0.21884569       0.91170183
O        8.09672000       2.83900000       3.05756000       0.55247841       2.98399058      -2.29118309
O        2.63019000       1.24306000       5.70767000      -0.53071797       0.63241077       0.97627432
O        3.46455000       1.21613000       3.14862000      -1.87829607       0.81289274      -1.04939859
Zn       5.52353000       0.23884000       5.46830000       1.83342762      -1.11127467       0.70598862
Zn       0.22738000       2.58783000       3.39782000       0.23730166       0.60986112       0.55641307
Zn       0.58000000       1.36568000       5.42744000       0.32951066      -0.18780109      -0.14079377
Zn       5.30679000       1.42164000       3.63866000      -0.00600681       1.01437809      -2.02221225
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.02727006 magmom=26.8656313 free_energy=-159.04195911 stress="-0.05947031477866888 0.004620661382702908 0.007683518702109874 0.004620661382702908 -0.05874432304660927 -0.010225943998495775 0.007683518702109874 -0.010225943998495775 -0.0417823145906187" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.55815000       0.17957000       7.52709000      -0.41225819      -0.69927405      -1.34886366
Cr       7.12530000       0.02505000       1.29180000       1.06414474       0.19501863      -0.55597723
Cr       3.51074000       1.65440000       7.43516000      -0.50300056      -0.66058689       0.43118282
Cr       2.38075000       1.57351000       1.35707000      -0.55170696      -1.32159229       0.44811349
Cr       0.82993000       1.47281000       8.81400000      -0.07482559       0.54268992       0.16426808
Cr       9.83142000       0.13342000       0.05032000      -0.08647632      -0.94155452       0.49332390
Cr       7.91015000       1.39503000       4.18959000      -0.62378202       1.70725396       2.17304452
Cr       3.07794000       2.76504000       4.44913000      -1.46808258       0.24121663       1.05800043
O       -2.87556000       1.50106000       8.26040000       1.52359621       1.29455547       0.21786929
O        8.58683000       1.58224000       0.58607000      -1.62036378       0.15654707       0.02025068
O        2.16686000       2.90387000       8.34668000       0.51137744       0.58527917      -0.39613969
O        3.48517000       0.08754000       0.53736000      -0.09186372      -0.22775309      -0.14686641
O       -0.30548000       1.68733000       7.18173000       0.34099880      -0.73248844      -0.44973179
O        5.89864000       1.52638000       1.71168000       0.05784458      -0.33603675      -0.13329741
O        4.85575000       0.21473000       7.25909000      -0.88234977      -0.17528251      -1.66102578
O        1.07987000       2.93529000       1.63477000      -0.18320797       1.00409005       1.90410829
O       -2.35048000       2.95563000       5.60765000       1.44262255      -0.17438763       0.61173302
O        8.05573000       0.03383000       2.91940000       0.81686112      -1.54741540       0.09123965
O        2.41416000       1.20189000       5.82940000       1.87127558       0.54246896      -0.46613709
O        3.23409000       1.32545000       3.15503000       0.22962336       0.06495967      -0.95396920
Zn       5.63210000       0.21008000       5.48740000      -0.34847232      -0.30830394      -0.23516433
Zn       0.25945000       2.59790000       3.46837000       0.16600048       0.76753101      -0.46829224
Zn       0.55630000       1.24253000       5.47490000      -0.34473157       0.06793109      -0.70355601
Zn       5.30561000       1.57169000       3.54996000      -0.83322351      -0.04486613      -0.09411333
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.19294645 magmom=26.8533911 free_energy=-159.20553979 stress="-0.043918446578545906 -0.005441406232508172 0.0007475591794629688 -0.005441406232508172 -0.05575746880228101 -0.01601668444468167 0.0007475591794629688 -0.01601668444468167 -0.05898885702926368" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.68490000       0.17121000       7.42223000       2.82264866      -0.14879821       2.21667119
Cr       7.15540000       0.05267000       1.20099000       1.23494559      -0.39492385       0.22068769
Cr       3.52790000       1.59564000       7.41945000      -0.82847266      -0.61381107       1.97494393
Cr       2.34431000       1.47516000       1.41426000      -0.03326783       0.94942934      -1.24885216
Cr       0.79263000       1.50619000       8.83907000       0.28934783       1.06348308      -1.27340656
Cr       0.00093000       0.11091000       0.15333000      -1.01506698       0.27275784      -0.96772780
Cr       7.87008000       1.33643000       4.26482000       0.28003988       1.53631927      -0.23412219
Cr       3.05759000       2.81105000       4.48813000      -1.01503839       1.04882830       0.39864838
O       -2.75025000       1.68782000       8.41945000       0.49682319      -0.87584459      -0.79900193
O        8.49706000       1.58314000       0.51564000      -1.32116704      -0.43352203      -0.14308180
O        2.13948000       0.06850000       8.25485000       0.78285069      -0.22957813      -0.13455096
O        3.62322000       0.11674000       0.53604000      -1.51081132      -0.82330897       0.52065200
O       -0.25804000       1.66035000       7.15121000      -0.59551513      -0.16337957      -0.17441552
O        5.94222000       1.47789000       1.60462000      -0.50758978       0.72603445       1.26942840
O        4.73545000       0.09206000       7.15611000       1.23271916       0.34382948      -0.12494032
O        1.09105000       0.03560000       1.75037000      -0.05277823      -0.28297690       1.05246068
O       -2.20638000       2.88242000       5.67460000      -0.95324832      -0.30568487      -1.55526792
O        8.12305000       0.01725000       2.86806000       0.21369305      -1.15494925       1.08051560
O        2.64130000       1.30567000       5.83359000      -0.61854590       0.35556639      -1.66210178
O        3.03226000       1.44933000       3.13363000       1.57789758      -0.99062212       0.82786630
Zn       5.70749000       0.16485000       5.47645000      -0.54447551      -0.16289422      -0.78926761
Zn       0.29905000       2.64317000       3.52065000      -0.33743951       0.41753990      -0.16884638
Zn       0.52286000       1.13949000       5.47094000       0.88441356       0.32850250      -0.14523084
Zn       5.27740000       1.70182000       3.47464000      -0.48196259      -0.46199675      -0.14106038
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.50227415 magmom=26.8596405 free_energy=-158.51147725 stress="-0.048619034929560254 -0.02677222469928579 0.016116829052908375 -0.02677222469928579 -0.09106077917748631 0.006221255310181094 0.016116829052908375 0.006221255310181094 -0.06806180799564443" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.65290000       0.14917000       7.41358000       1.76352154      -0.71484056       1.63168546
Cr       7.23904000       0.06031000       1.15292000      -2.01067034      -0.19425460       2.29332034
Cr       3.49713000       1.49900000       7.46927000       0.00124144       0.67439941      -1.65592863
Cr       2.31783000       1.42335000       1.43626000       1.32323133       1.97498409       0.30918882
Cr       0.76279000       1.59146000       8.80774000       0.43555013      -0.30256114      -0.08898123
Cr      -0.01552000       0.08892000       0.19426000       0.04507749       0.01025100      -0.84904332
Cr       7.84403000       1.34619000       4.32589000       0.42423500      -0.79408700      -1.70102244
Cr       2.95934000       2.91607000       4.52138000       0.11756212       1.08340553      -2.21365606
O       -2.57266000       1.71606000       8.45771000      -1.32117820      -1.02853560      -0.82512410
O        8.25372000       1.54014000       0.41126000       1.70817299      -0.41809694       1.08419338
O        2.23180000       0.15387000       8.17433000      -0.16686572      -0.79958723       0.15815358
O        3.52708000       0.04016000       0.58228000      -0.76538847       0.12778273       0.15059407
O       -0.34453000       1.55245000       7.14959000       0.56707631       0.51145800      -1.01799511
O        5.93016000       1.55659000       1.60186000       0.39234472       0.03019676       0.47706203
O        4.77051000       0.02282000       7.12699000       0.99470001       0.25046687       0.32979951
O        1.09160000       0.07108000       1.92830000      -0.50982590      -1.06597443      -1.34070624
O       -2.10433000       2.81201000       5.53699000      -1.05131471       0.78715781       2.31295739
O        8.17628000       2.76764000       3.05464000      -0.23732031       0.99181301      -1.67555253
O        2.91075000       1.48825000       5.62617000      -1.12752570      -1.39002816       3.54899876
O        3.08647000       1.42475000       3.24498000       0.87638103       0.32239800      -1.67647419
Zn       5.74216000       0.11240000       5.40861000      -0.87581983      -0.03283052      -0.16765696
Zn       0.31961000       2.70791000       3.58448000      -0.78478840      -0.36338543       0.16121037
Zn       0.52474000       1.05352000       5.44577000       0.71470285       1.00606540       0.74263250
Zn       5.22474000       1.81029000       3.40993000      -0.51309939      -0.66619700       0.01234460
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.69608612 magmom=27.1359294 free_energy=-158.70436783 stress="-0.05787107987114626 -0.0198935506087245 -0.0025911065397565937 -0.0198935506087245 -0.059554098412918255 0.00358711116826203 -0.0025911065397565937 0.00358711116826203 -0.07026327300531286" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.50030000       0.07059000       7.51524000      -1.60700717      -0.85521919       0.49751780
Cr       7.23725000       0.04456000       1.25796000      -0.67685035       0.34517754       0.03340568
Cr       3.48389000       1.41366000       7.45620000       2.91087534       0.91869157       3.06876936
Cr       2.34938000       1.47728000       1.48296000      -1.57845059      -0.45671966      -1.83373272
Cr       0.75096000       1.67790000       8.76292000       1.20670775      -0.95121042       0.54222504
Cr      -0.03555000       0.05662000       0.16224000       0.49844014      -0.59762095      -1.72548235
Cr       7.85015000       1.32090000       4.30890000       0.01279083      -0.13370096       0.18349691
Cr       2.84102000       0.12267000       4.46603000       1.06472558      -1.69791498       0.32880095
O       -2.70606000       1.50416000       8.39761000       0.35528175      -0.00728561       0.15409783
O        8.37920000       1.45883000       0.47399000       0.42171327       0.84032934       0.78356155
O        2.24688000       0.09242000       8.16482000       0.26388518      -0.16865958       0.19242780
O        3.35996000       2.94083000       0.61416000       0.67322584       0.31172283      -0.42812856
O       -0.29501000       1.51014000       7.07601000       0.59507442       0.26325989       0.12052223
O        5.93624000       1.66874000       1.59624000      -0.31309861      -1.17398413       0.35213958
O        4.97769000       0.01464000       7.24750000      -1.36812975       0.02318508      -1.44218497
O        1.01288000       2.88943000       1.76949000       0.31551471       0.49684012       2.33486366
O       -2.17045000       2.86523000       5.66783000      -0.22109371      -0.15481426       0.42677486
O        8.11434000       2.72538000       3.01466000       0.45539814       1.25900795      -0.47239635
O        3.02567000       1.54142000       5.77726000      -2.07487067       0.53247713      -3.42259732
O        3.28071000       1.45569000       3.12821000      -0.71128167       1.02451019       0.16197236
Zn       5.73347000       0.05003000       5.30314000      -0.69660911       0.20610711       1.40231664
Zn       0.29895000       2.76214000       3.67135000      -0.67032314      -0.97645785      -2.71100109
Zn       0.56717000       1.00972000       5.44748000       0.55088872       1.57408045       1.37952561
Zn       5.14151000       1.90423000       3.34632000       0.59319311      -0.62180163       0.07310553
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.3875765 magmom=26.8912785 free_energy=-157.40132857 stress="-0.07227216306038861 -0.0027246212204871043 -0.013363661248102017 -0.0027246212204871043 -0.06320655416219641 -0.016438071869285885 -0.013363661248102017 -0.016438071869285885 -0.07513280713701449" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.41358000       2.89391000       7.63874000      -2.15359231       0.87633378      -2.41178755
Cr       7.17532000       0.04263000       1.39811000      -0.09979186       0.55250668      -3.28261137
Cr       3.61900000       1.37590000       7.51543000      -1.13633026       1.51466549      -0.33850138
Cr       2.29799000       1.52531000       1.44853000      -1.29936056      -1.95356009      -2.02598347
Cr       0.81938000       1.72444000       8.75068000       1.14693355      -1.95065632       1.26042937
Cr       9.84524000       2.93458000       0.03729000       0.33736096      -1.35656902       1.42719837
Cr       7.87035000       1.27930000       4.29365000      -0.54827821       2.30700897       2.45147797
Cr       2.78208000       0.23909000       4.40551000       1.58289221      -1.73272879      -1.64647487
O       -2.82011000       1.25081000       8.36450000       2.02151113       2.26761932       0.23509368
O        8.65089000       1.47827000       0.67271000      -1.99105615      -0.50305288      -0.71097535
O        2.23196000       2.93360000       8.23587000       2.15276939       1.22323128      -0.39986437
O        3.39057000       2.92734000       0.54212000       0.41504929       0.51395738       1.33593640
O       -0.11137000       1.52593000       7.14885000      -1.14135146      -0.78321817      -0.85385916
O        5.88053000       1.58723000       1.53862000       0.40211711      -0.45251789       1.75156843
O        4.91759000       0.00842000       7.19607000      -0.58989232      -0.76619878      -1.37212136
O        0.96861000       2.80228000       1.83369000       0.12607784       1.44813098       0.32425844
O       -2.27149000       2.95076000       5.89199000       0.09013414      -0.58126481      -2.04410289
O        8.05456000       2.92360000       2.96940000       1.28052481      -1.65891675       1.88045000
O        2.85467000       1.63418000       5.61886000      -0.53483794       0.61916263       2.43904674
O        3.24659000       1.65523000       3.01083000      -0.76703071       0.14358858       1.43507297
Zn       5.68568000       2.95326000       5.23131000       0.17024396       0.52664513       1.66075535
Zn       0.24167000       2.77233000       3.65992000      -0.37335641      -0.58863941      -1.57238466
Zn       0.65122000       1.04178000       5.49907000       0.17672726       1.21121686       0.45526741
Zn       5.08131000       1.97881000       3.29457000       0.73253654      -0.87674418       0.00211131
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.51488622 magmom=27.1339656 free_energy=-158.52547048 stress="-0.06548894252845161 0.003885378877200004 0.014068477574429479 0.003885378877200004 -0.07606664164725278 -0.0067861790010211595 0.014068477574429479 -0.0067861790010211595 -0.049910686120280205" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.45324000       2.81994000       7.62069000       0.88113276       1.10437677      -1.09539823
Cr       7.13872000       0.06418000       1.40347000       2.60281254      -1.43652261      -0.35968999
Cr       3.70789000       1.41981000       7.56014000      -3.35170006      -0.13816205      -0.68668245
Cr       2.17240000       1.48208000       1.33521000       2.38071770       0.05095480       1.52870877
Cr       0.95948000       1.67491000       8.80095000      -0.66990436      -1.35060274      -0.05291008
Cr      -4.03389000       2.80066000       8.83070000      -0.56140471       0.94976221       0.76697795
Cr      -1.99666000       1.35634000       4.40768000      -0.34648941       1.40254129       1.72850460
Cr       2.82365000       0.27747000       4.31640000       0.25956141       0.65645372       1.65636428
O       -2.61768000       1.32514000       8.39571000      -0.23597946      -0.03433879      -1.17540477
O        8.57863000       1.42189000       0.69741000      -1.36797839       0.12184188      -0.79507540
O        2.45617000       0.01318000       8.29878000       0.30250881       0.13367575       0.32030834
O        3.55606000       0.00758000       0.58869000      -1.42899050      -0.02756907       0.14264759
O       -0.12766000       1.41745000       7.24290000      -0.86536004      -0.46436150      -1.31778973
O        5.85895000       1.44308000       1.65630000       0.58457205       1.21943559       0.77481332
O        4.72828000       2.84838000       6.97228000       2.46923758       1.03697117       0.52744128
O        1.01153000       2.95330000       1.86101000      -0.78121996      -0.07968644      -1.35047948
O       -2.29314000       2.94728000       5.77433000       0.05658242      -0.98523615       0.62777175
O        8.08658000       2.87413000       3.19202000      -0.44111693      -0.35936863      -1.90780194
O        2.60951000       1.75722000       5.67707000       0.67492672      -0.70292729       1.11428771
O        2.97025000       1.81110000       3.09842000       1.04753940      -1.43370509      -1.43154452
Zn       5.64135000       2.92911000       5.23352000      -0.03513169       0.50494659       0.69364983
Zn       0.16914000       2.74880000       3.58699000       0.26852936       0.10797879       0.08704067
Zn       0.74392000       1.13361000       5.55323000      -0.47631076       0.56936691      -0.28479679
Zn       5.06165000       2.00477000       3.25973000      -0.96653449      -0.84582513       0.48905730
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.60213756 magmom=27.1944751 free_energy=-158.61441677 stress="-0.07103973017230036 -0.02120733639405756 -0.00411303332257437 -0.02120733639405756 -0.06881803896560766 0.003507557710581218 -0.00411303332257437 0.003507557710581218 -0.07593612913241182" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.46124000       2.82013000       7.52140000       1.19019857       0.54133946       1.03020263
Cr       7.23745000       0.01855000       1.40306000       0.90669783      -0.65515616      -0.11197751
Cr       3.62516000       1.47146000       7.52523000      -0.05822734      -0.24458484      -0.48663733
Cr       2.17940000       1.45784000       1.31538000       2.03692172       1.04097347      -0.97819079
Cr       1.03239000       1.55861000       8.85218000      -2.02075102      -0.62274998      -0.55570824
Cr      -4.02629000       2.72984000       8.82301000      -1.49486330       1.36538153      -1.24523386
Cr      -2.01614000       1.48082000       4.58623000       0.23099689      -3.19650298      -2.64579620
Cr       2.88073000       0.31444000       4.31548000      -0.21214932      -1.11392819       2.17843454
O       -2.56885000       1.44385000       8.29533000      -0.73869231      -1.19461704      -0.31515622
O        8.40858000       1.36152000       0.52624000       1.24887296       0.60402303       0.62085067
O        2.57234000       0.04341000       8.40982000      -1.65149191      -0.53450609      -1.25007723
O        3.57723000       0.01456000       0.62292000      -1.15071007      -0.30536452      -0.08935427
O       -0.22885000       1.29328000       7.20909000       1.19491330       1.01445509      -0.66091132
O        5.96202000       1.49194000       1.73538000       0.40539311       0.02821738       0.09389955
O        4.90163000       2.86797000       7.01701000      -0.38718663       0.56377453       0.73294026
O        0.92480000       0.06589000       1.59097000      -0.17716856      -1.31257143       2.49619166
O       -2.23614000       2.84723000       5.75546000      -0.81660191       2.02411564       1.94191598
O        8.00740000       2.78185000       3.13880000       0.72995457       1.21373003       0.70434921
O        2.61376000       1.74639000       5.87740000       0.63773578      -0.14541571      -1.30117178
O        2.83587000       1.72683000       3.05392000       1.25477254       0.59240737       0.32108126
Zn       5.60452000       2.93895000       5.25689000      -0.05392739       0.45535553       0.17438681
Zn       0.12177000       2.73210000       3.54086000       0.36823386       0.41466791      -0.37083670
Zn       0.79051000       1.23729000       5.56933000      -0.91154656       0.21381352      -0.65777124
Zn       5.00510000       1.98536000       3.26779000      -0.53137483      -0.74685754       0.37457014
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.12241547 magmom=26.8902293 free_energy=-159.12845952 stress="-0.046606653299381365 -0.004810893480739524 -0.010438106394068787 -0.004810893480739524 -0.05393656495053008 0.0054998320632091945 -0.010438106394068787 0.0054998320632091945 -0.07566400318553444" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.39473000       2.84957000       7.48598000       0.23429432       0.29399199       2.38329580
Cr       7.39542000       2.90239000       1.39788000      -0.90241709       1.04861107      -0.64953651
Cr       3.53563000       1.50054000       7.46669000       1.02004696      -0.29599818       1.38800164
Cr       2.28507000       1.48827000       1.28225000      -1.67567561      -0.71643641      -0.03297560
Cr       5.03836000       1.41145000       0.02821000      -0.93155455       0.34943334       0.14755601
Cr       5.77993000       2.74769000       8.77902000       2.05563390       1.42904015       1.53817234
Cr      -2.03199000       1.47653000       4.63620000       0.06517278      -0.01024088      -1.60595691
Cr       2.91414000       0.29204000       4.42287000      -0.36216048      -1.89798498       0.07178529
O       -2.70373000       1.38435000       8.17722000       0.89447460      -0.29582814       1.03367070
O        8.51333000       1.41211000       0.42800000      -0.43915373      -0.44220214       1.08017920
O        2.30460000       2.93871000       8.35721000       1.26780991       0.18199291      -0.84100223
O        3.49671000       2.92364000       0.58306000      -0.03485278      -0.21859207       0.00638340
O       -0.12654000       1.36260000       7.18365000       0.14669826       0.06916489       0.18025907
O        6.10468000       1.54056000       1.69857000      -0.89548943      -0.95936288       1.16832012
O        4.96928000       0.03807000       7.19417000      -2.57396788      -0.05772065      -3.58624002
O        0.83423000       2.84811000       1.64867000       1.41630470       0.21275605       0.77439747
O       -2.24185000       0.02170000       5.89414000      -1.25891723      -0.47147597      -1.61867701
O        7.99374000       2.91503000       3.22312000       0.56245191       0.25262214       0.45390311
O        2.80723000       1.68161000       5.76470000      -1.00463883       0.62063402      -0.59095262
O        2.91278000       1.67521000       3.09601000       0.88568211       0.81135755      -0.50388098
Zn       5.56825000       0.01752000       5.28069000       0.16764479       0.41825621       0.70352420
Zn       0.10641000       2.73693000       3.50547000       0.67021202       0.31243842       0.16830528
Zn       0.78384000       1.34307000       5.52406000      -0.24034294       0.24461905      -1.24547575
Zn       4.92204000       1.92636000       3.31070000       0.93274429      -0.87907550      -0.42305599
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.30189124 magmom=27.0218028 free_energy=-158.31721863 stress="-0.059233119443856015 0.01605588236405253 0.01596767434867815 0.01605588236405253 -0.08850154246989249 -0.0106104335560156 0.01596767434867815 -0.0106104335560156 -0.05463080748631531" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.32562000       2.89733000       7.54753000      -1.16718751       0.35475293      -1.25048264
Cr       7.49025000       2.87162000       1.37809000      -2.49344666       0.56531727       1.03307581
Cr       3.49727000       1.52057000       7.45908000      -1.62990834       0.51288615       0.40201167
Cr       2.30233000       1.47563000       1.26185000      -0.49543307      -2.05206259       1.63082420
Cr       4.94511000       1.28903000       0.06826000       1.68276894       1.19138007       1.03402405
Cr       5.80402000       2.84817000       8.77107000       0.90516848       0.13123267      -0.10729105
Cr      -2.05205000       1.48462000       4.58685000      -0.29448334       2.25128253       0.30674922
Cr       2.92519000       0.17750000       4.50262000      -0.18956268       0.89694884      -3.29866658
O       -2.69894000       1.28901000       8.28308000       1.23933580       0.57508200       0.00256098
O        8.58943000       1.42646000       0.50095000      -0.92422895      -0.00279788       0.00883085
O        2.12116000       2.88367000       8.19880000       1.84250047       0.09736832       0.19299476
O        3.48751000       2.85848000       0.51697000       0.44099084       0.14331077       0.67948047
O        0.00675000       1.46619000       7.25392000      -1.32676151      -0.81936806      -1.82689249
O        6.10428000       1.43934000       1.75488000      -0.22040242       0.01791879       0.06783782
O        4.64279000       0.10205000       7.00306000       1.37871263      -0.96816789       0.99428594
O        1.01815000       2.71370000       1.79350000      -0.84250135       1.76798676      -1.00193285
O       -2.34856000       0.07582000       5.82553000       0.15600721      -1.09619640       1.54626526
O        8.05016000       0.09652000       3.37919000       0.54590200      -1.66677536      -2.75974428
O        2.87100000       1.68271000       5.60960000      -1.22715245      -1.05731260       3.31950369
O        3.06487000       1.69992000       3.10561000      -0.97626406      -0.81778829      -0.86768084
Zn       5.54169000       0.08217000       5.31725000       0.49259375       0.21111974      -0.50250171
Zn       0.12643000       2.75905000       3.49484000       0.59264209       0.43015993       0.33254965
Zn       0.75725000       1.45518000       5.40861000      -0.17402896      -0.08783490       0.28856373
Zn       4.89295000       1.82173000       3.34532000       2.68473909      -0.57844280      -0.22436565
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.27273216 magmom=26.8554156 free_energy=-159.28174654 stress="-0.06314653036784595 -0.00024133929741586703 -0.004840655474130858 -0.00024133929741586703 -0.0644151483426764 -0.00667603164416366 -0.004840655474130858 -0.00667603164416366 -0.05077737725905531" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.31625000       0.00181000       7.53974000      -0.47627562      -1.35380060       0.32132079
Cr       7.43225000       2.87696000       1.42472000      -1.71684053      -0.51660386      -1.95814375
Cr       3.39368000       1.55233000       7.48421000       0.89022978      -2.02895996       1.90896595
Cr       2.28440000       1.35821000       1.34577000       0.67445484       0.89485074      -0.86646264
Cr       4.94126000       1.24226000       0.13238000       1.17295714       1.30435904      -1.44384626
Cr      -3.97451000       0.00989000       8.77790000      -1.49239623      -1.11025591      -0.43312936
Cr       7.77110000       1.58828000       4.53051000       0.09474894      -1.78907511      -0.21673464
Cr       2.92107000       0.07741000       4.42392000      -0.35777734       0.22406727       0.44546550
O       -2.54650000       1.33472000       8.42724000       0.39444360       0.96000604      -1.91684017
O        8.53389000       1.40876000       0.55680000      -0.42014887       0.63193970       0.02072237
O        2.20631000       2.86916000       8.17559000      -0.35550811       0.92944610       1.83299625
O        3.59292000       2.81326000       0.54587000      -0.63023771      -0.18698245       0.75578604
O       -0.08761000       1.42630000       7.16826000       0.26000066       0.24261624      -0.53060411
O        6.07249000       1.30333000       1.75493000      -0.16999584       0.82849749       0.37956180
O        4.54238000       0.01216000       7.04520000       2.56040959       0.81008427       0.10273041
O        1.08634000       2.88990000       1.64901000      -1.27023334      -0.75202122       1.29021459
O       -2.34572000       2.91839000       5.92212000      -0.43517695       1.21648692      -0.86335076
O        8.10424000       0.01291000       3.13603000       0.61601642       0.56333340       1.58696700
O        2.69923000       1.56032000       5.82457000      -1.57268334      -0.14039499      -3.28481927
O        3.02259000       1.56660000       3.02393000       1.15079984      -0.23584033       1.94773927
Zn       5.53612000       0.16271000       5.31829000      -0.06816685      -0.19991020       0.42245403
Zn       0.18649000       2.80776000       3.50997000       0.13574757       0.93065009      -1.36985031
Zn       0.71468000       1.55965000       5.28873000       0.20072428      -0.84838641       1.78175480
Zn       4.99405000       1.67881000       3.38131000       0.81490808      -0.37410624       0.08710247
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.87067628 magmom=26.8817987 free_energy=-158.88306202 stress="-0.061164482359671694 -0.012024999797076056 0.001982705757130469 -0.012024999797076056 -0.0695904140857627 0.006341200862690806 0.001982705757130469 0.006341200862690806 -0.058254428137514865" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.33621000       2.95642000       7.51348000      -0.26579424      -0.73769161       0.11993193
Cr       7.27991000       2.86108000       1.40638000       1.40742286      -0.16522998      -0.38208711
Cr       3.33452000       1.50209000       7.56197000       2.49336932      -0.46890996      -1.08938801
Cr       2.31623000       1.28551000       1.41356000       0.31471672       1.94184343      -1.10036886
Cr       4.98912000       1.27660000       0.12645000      -1.92488789       1.44437064      -1.25305133
Cr      -3.96778000       0.08219000       8.77666000      -0.88712454      -0.45164779      -0.09583165
Cr       7.73790000       1.62451000       4.47535000       0.85743262      -2.13276473       0.02402401
Cr       2.89093000       2.94694000       4.35830000      -0.56842500      -1.91265345       2.49643201
O       -2.44124000       1.52864000       8.32153000      -0.80923846      -0.73273734       0.49723121
O        8.48040000       1.46094000       0.53239000      -0.71397235      -0.16511230       0.04316074
O        2.27051000       2.95962000       8.46470000       0.36925225      -1.05196137      -1.10648031
O        3.66506000       2.76246000       0.66930000      -0.97380295       0.16744172      -0.02293790
O       -0.16996000       1.41924000       7.05700000       1.32634874       0.70187718       0.36850977
O        6.01190000       1.30952000       1.74505000       0.03222940       0.91947112       1.12961398
O        4.81836000       0.00066000       7.20609000      -1.74880676       0.37865192      -2.08598180
O        0.91619000       0.01718000       1.63073000       1.24617368      -1.31722632       1.52645800
O       -2.31938000       0.01473000       5.84600000      -0.49238017       1.10127927      -0.48364894
O        8.16599000       2.93194000       3.10658000      -0.50987778       1.05813266       0.34687977
O        2.43072000       1.38593000       5.66005000       2.51046082       0.60831821       1.93407595
O        3.07074000       1.38565000       3.19353000       0.97344263       1.37428845      -2.51509307
Zn       5.53145000       0.23291000       5.32130000       0.08245402      -0.78157270       1.51207674
Zn       0.25668000       2.90453000       3.47472000      -0.78300993       0.75070250      -1.33515271
Zn       0.65734000       1.61982000       5.24022000      -1.47058301      -0.81977016       1.34125271
Zn       5.14696000       1.52041000       3.43376000      -0.46539999       0.29090063       0.13037485
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.72674293 magmom=26.8716991 free_energy=-159.74274528 stress="-0.03844727155564297 -0.007163571132544141 0.007327045493984529 -0.007163571132544141 -0.05648054147414507 0.008910726317346598 0.007327045493984529 0.008910726317346598 -0.06726266151367874" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.36602000       2.91482000       7.47368000      -0.35121795       1.27255471       0.08384423
Cr       7.21254000       2.84622000       1.38622000       1.50666631       1.62756223       1.04333940
Cr       3.42099000       1.41827000       7.56736000       0.99292658       0.42512099      -0.92166459
Cr       2.36239000       1.33221000       1.42131000      -0.78429188       0.55848427      -1.23954779
Cr       4.94725000       1.38127000       0.05935000      -0.34945199       0.13141044       0.16653782
Cr       5.83927000       0.11494000       8.78527000      -0.01204435      -0.68887108       0.46120351
Cr       7.76249000       1.56799000       4.43061000       0.56763052       1.37155532      -0.30607944
Cr       2.83721000       2.80014000       4.41017000       0.68007802       0.65011381       0.36827980
O       -2.55385000       1.56860000       8.29204000       0.23323500      -0.93543542       0.05512915
O        8.38108000       1.48696000       0.48267000       0.22481887      -0.48166689       0.85369675
O        2.28813000       2.89543000       8.52611000      -0.35659226       0.15941189      -2.23529714
O        3.62503000       2.79220000       0.71148000      -0.81723051       0.44120293      -0.82084647
O       -0.05933000       1.50848000       7.13276000      -0.17672454      -0.61488410      -0.22410839
O        5.96450000       1.44747000       1.77109000       0.09360630      -0.83408889      -0.03103383
O        4.82498000       0.05907000       7.12753000      -1.31344252      -0.33949786      -0.17181043
O        0.95228000       2.82701000       1.68189000       1.40359028       0.15644582      -0.28870850
O       -2.29648000       0.18958000       5.67565000       0.07663183      -1.78216888       2.33977420
O        8.07542000       0.08624000       3.19700000       0.26717368      -0.25178966      -1.79060996
O        2.63407000       1.32416000       5.74663000      -0.54304121       0.20208418       0.21283215
O        3.23160000       1.36774000       3.10370000      -0.00389528      -0.46104792       0.53885417
Zn       5.52487000       0.25457000       5.37950000       0.38154927      -1.04169901       0.89065741
Zn       0.28662000       0.07238000       3.39884000      -1.20655499       0.16502912       0.41746316
Zn       0.54855000       1.62778000       5.26044000       0.74383024      -0.58135532       1.04007758
Zn       5.26544000       1.39706000       3.50548000      -1.25724942       0.85152932      -0.44198278
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.85874405 magmom=26.8269281 free_energy=-158.86718016 stress="-0.053805181046117034 0.01563730393687193 -0.005029509840167554 0.01563730393687193 -0.06581484895675742 0.0014136826181304868 -0.005029509840167554 0.0014136826181304868 -0.06547184840184632" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.40491000       2.93571000       7.43001000       0.11180848       0.25084314       2.51891983
Cr       7.22071000       2.91383000       1.41361000      -0.97223394       0.21592675      -3.15920559
Cr       3.54194000       1.37584000       7.51911000      -3.14171718       1.91870476       1.26633045
Cr       2.38538000       1.40445000       1.37482000       0.72090720      -1.10478065      -0.80376289
Cr       4.88979000       1.49880000       0.01162000       1.71808071      -0.74098742       1.07236233
Cr       5.78420000       0.09557000       8.82404000       0.32725125      -1.73998954       0.30133225
Cr       7.82819000       1.56228000       4.39180000      -0.27996039       0.99073155       0.71301378
Cr       2.82939000       2.68515000       4.49725000       1.00273160       1.76061417      -1.12446149
O       -2.73424000       1.43011000       8.31098000       1.41284809       0.62372503      -0.83487514
O        8.39958000       1.44337000       0.54029000       0.14597355       0.30908479       0.59451791
O        2.21157000       2.82561000       8.23509000       0.78464853       0.79779441       0.83703676
O        3.50856000       2.91534000       0.54533000       0.34685862       0.05764943      -0.36069525
O       -0.02659000       1.49439000       7.22995000      -1.64971251      -0.23106507      -2.71522771
O        5.95589000       1.45603000       1.69742000      -0.15528036      -0.22388911       0.82371773
O        4.65893000       0.00416000       7.12777000       2.43866513      -1.79036004       0.27633475
O        1.17519000       2.78986000       1.60021000      -2.21229542       2.03679370       1.83888391
O       -2.22678000       0.10292000       5.78144000      -0.69789147      -0.30030744      -1.49040743
O        7.96805000       0.14502000       3.06188000       1.80254262      -0.77795127       1.39517580
O        2.81774000       1.31035000       5.80865000      -1.46007240      -0.94057047      -0.99979943
O        3.30678000       1.30914000       3.08564000      -0.58549928      -0.34910138       0.61659338
Zn       5.53747000       0.21598000       5.46905000       0.80191623      -1.00785825       0.15026646
Zn       0.27027000       0.20656000       3.34969000      -0.24782194      -0.45772381      -0.06599359
Zn       0.46303000       1.60640000       5.32178000       1.05477874      -0.17367900       0.43992508
Zn       5.32105000       1.32661000       3.56446000      -1.26652586       0.87639572      -1.28998190
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.71847882 magmom=27.0048664 free_energy=-158.73028374 stress="-0.05535471595866643 0.0009664965833959073 0.019571345713647305 0.0009664965833959073 -0.07612505938271648 0.00020129765084136723 0.019571345713647305 0.00020129765084136723 -0.06962636141469779" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.45148000       0.02029000       7.47977000      -1.94988835      -1.21887940      -1.24657790
Cr       7.19130000       0.04762000       1.31268000       1.00651507      -1.47000035       0.31792847
Cr       3.50069000       1.40588000       7.50286000      -0.74988992      -1.45900733      -0.02462060
Cr       2.42838000       1.44362000       1.29879000      -1.22959414       0.88338399       0.99803474
Cr       0.85533000       1.57967000       8.84688000       0.07524604      -0.97412914      -1.52844603
Cr       9.82475000       2.93656000       0.03625000       1.59261314      -0.53768614       1.62937620
Cr      -1.97666000       1.60067000       4.38226000      -0.44066804      -2.56164524      -0.32822451
Cr       2.89508000       2.65906000       4.52371000       0.26483126       0.24936026      -1.93101559
O       -2.76561000       1.36901000       8.24340000       1.00985759       1.05098644       0.39415748
O        8.52411000       1.42692000       0.66036000      -1.08279080       0.47693159      -0.46391598
O        2.23617000       2.88405000       8.10338000       0.76112140      -0.08384582       1.11470423
O        3.48728000       0.08110000       0.31260000       0.28091252      -0.22154185       2.60509681
O       -0.27459000       1.43641000       7.06244000       0.90411757       1.07443798       0.95350127
O        5.92589000       1.43179000       1.66574000      -0.16747698       1.00254315       0.83967007
O        4.84219000       2.70989000       7.29696000      -0.62527982       1.63097149      -2.15567737
O        1.09616000       0.10773000       1.71850000       0.63244438      -1.02179540      -0.96412384
O       -2.24902000       2.88566000       5.70665000      -0.47166708       1.99719386       0.94479574
O        8.10125000       0.04417000       3.08938000      -0.21590040       0.80965219      -1.13392478
O        2.76885000       1.17595000       5.69473000      -0.67933654       0.68501183       2.43589458
O        3.19828000       1.21035000       3.20899000       0.43879066       0.19688531      -1.63872777
Zn       5.59452000       0.11313000       5.55853000       0.51014644      -0.60174746      -0.40253129
Zn       0.23873000       0.32668000       3.32162000      -0.35243818      -0.36883046       1.44441370
Zn       0.42891000       1.57727000       5.38094000       1.61334250       0.05044908      -1.37056225
Zn       5.31421000       1.30684000       3.57076000      -1.12500829       0.41130144      -0.48922539
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.81833114 magmom=27.1178373 free_energy=-158.82885489 stress="-0.06888661410181526 -0.008198845776092353 0.01619097536640325 -0.008198845776092353 -0.06128072513689248 0.0028920152309340206 0.01619097536640325 0.0028920152309340206 -0.05689912787173283" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.59288000       0.01708000       7.48976000       0.80920123       0.75849343      -0.31477020
Cr       7.20268000       0.08140000       1.22001000       0.25440340      -0.69073170       2.51959969
Cr       3.41442000       1.37473000       7.48079000       3.15344495       0.34454527       0.74122854
Cr       2.41618000       1.52943000       1.28001000       0.32151476       0.80248035       0.91091559
Cr       0.88641000       1.60761000       8.74462000      -1.20782477      -0.73397104      -0.10902117
Cr       0.02222000       2.77018000       0.17964000      -0.86829808       1.41852157      -1.83490210
Cr      -1.94422000       1.51770000       4.35051000      -0.86214426       0.08473382      -0.04921396
Cr       2.99256000       2.66043000       4.45353000      -0.70103690      -0.16356325       0.53052451
O       -2.65864000       1.49628000       8.28719000      -0.09108498       0.03380572       0.56017679
O        8.51155000       1.45208000       0.66433000      -1.14148089      -0.39112562      -0.55068790
O        2.31508000       2.94554000       8.26090000      -0.33086716      -0.57364983      -0.22350794
O        3.60652000       0.13614000       0.45662000      -1.03903455      -0.17039965       0.21977411
O       -0.40290000       1.54555000       7.10279000       1.69435115      -0.33773130      -0.63470835
O        5.87122000       1.57415000       1.63682000       0.85448639      -0.36131994       0.58671214
O        4.94977000       2.70274000       7.27809000      -2.20463737       0.40130292       0.21551917
O        1.07886000       0.24795000       1.66525000       0.51428394      -1.39979976       1.66317420
O       -2.30068000       0.03944000       5.65534000       0.76401590      -0.06098578       0.70133275
O        8.16398000       0.02351000       3.03784000      -0.84592437       0.21020983      -0.88821409
O        2.58958000       1.14291000       5.84275000      -0.72157701       0.66794224      -1.54969683
O        3.09176000       1.18173000       3.13430000       0.92910398       0.66053174      -0.45430053
Zn       5.67542000       2.91866000       5.61640000      -0.60383122      -0.03642724      -1.82544325
Zn       0.19462000       0.43734000       3.37116000       0.72294446      -0.87500986      -0.15887383
Zn       0.47642000       1.55252000       5.36859000       1.12329000       0.26448741       0.43240005
Zn       5.25238000       1.31544000       3.55887000      -0.52329859       0.14766066      -0.48801740
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.50536472 magmom=26.8887254 free_energy=-157.50995706 stress="-0.08625028130856122 -0.013570704488961673 -0.0029915045618421248 -0.013570704488961673 -0.06943636743023432 0.0022822456603905526 -0.0029915045618421248 0.0022822456603905526 -0.07627582176862582" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.69952000       0.04659000       7.46754000       3.96364551       1.42413602       1.59765018
Cr       7.23152000       0.07121000       1.27172000      -1.97769740      -0.05459321      -0.35302895
Cr       3.46677000       1.33588000       7.47416000      -0.89504193       0.46903171       0.69329196
Cr       2.41581000       1.65299000       1.33113000       1.26148987      -1.48236670       0.81055815
Cr       0.85785000       1.59359000       8.65435000       0.12095009      -0.33542589       2.99329401
Cr       0.03373000       2.66888000       0.24921000      -2.15634821       2.30022846      -0.66318926
Cr       7.89799000       1.41250000       4.28541000      -0.70868176       3.05403825      -0.30924333
Cr       3.04603000       2.66140000       4.38548000      -1.43386861       1.80222710       1.36086539
O       -2.57669000       1.64540000       8.46007000      -0.05824921      -1.47134392      -1.69483297
O        8.35931000       1.44037000       0.52522000       0.02045948      -0.52584006       0.11146992
O        2.27204000       2.95894000       8.39366000      -0.24362033       0.13352071      -2.28599575
O        3.65018000       0.14183000       0.66361000      -0.51306052       0.17410049      -1.29237355
O       -0.25474000       1.66073000       7.13756000      -1.29096667      -0.35030938      -1.47526146
O        5.93147000       1.65835000       1.60421000      -0.34188383      -1.60326389       1.33971053
O        4.68222000       2.81495000       7.29760000       1.75664168      -0.01780706      -1.63827734
O        1.17500000       0.11387000       1.74956000      -0.48368157       0.78100347       1.24219707
O       -2.18851000       0.17486000       5.70918000      -1.30196398      -1.91024500      -0.75328523
O        8.02837000       0.04346000       2.92553000       1.34847531      -0.86592234       1.88634478
O        2.40417000       1.28783000       5.78534000       2.23010135      -0.33734803      -0.13672486
O        3.14039000       1.30061000       3.06343000       1.06681022      -0.67093560       0.63664663
Zn       5.72544000       2.73749000       5.57989000      -0.88381308       0.27284741      -0.63175623
Zn       0.17715000       0.50760000       3.44054000       0.58859199      -1.65076115      -1.48038666
Zn       0.58882000       1.54873000       5.35247000      -0.51486703       0.82138099       0.88734659
Zn       5.16417000       1.33771000       3.53401000       0.44657864       0.04364764      -0.84501963
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.73490593 magmom=27.0787779 free_energy=-158.7465005 stress="-0.07840227802555139 -0.002610723902531683 0.021814710067700423 -0.002610723902531683 -0.08104027470152934 -0.007139346450011562 0.021814710067700423 -0.007139346450011562 -0.05119057172925639" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.58236000       0.16628000       7.50111000       1.21313351      -0.45152717      -0.34936319
Cr       7.15287000       0.04379000       1.35320000       0.05870925      -1.34034917      -1.44357626
Cr       3.48282000       1.33719000       7.47609000      -0.96338122       1.39354257      -1.10437269
Cr       2.49151000       1.69333000       1.44154000      -1.16150686      -1.88341267      -0.47831032
Cr       0.81614000       1.55946000       8.72060000       0.50338564       0.24861203       0.59892970
Cr      -0.07403000       2.68811000       0.25303000       0.94190905       1.88223985      -0.63582180
Cr       7.82140000       1.44400000       4.21941000      -0.48627510      -0.31805279       3.15928623
Cr       3.00194000       2.76553000       4.38461000      -0.37329221       2.52840974       0.70428834
O       -2.60746000       1.58667000       8.43598000       0.20456654       0.59718970      -0.20805857
O        8.28792000       1.39725000       0.42434000      -0.26866318      -0.89044624       1.77575249
O        2.12300000       0.04882000       8.17321000       0.80606609      -0.77501927       0.51234471
O        3.61055000       0.17236000       0.61678000      -0.50279111      -0.01578787      -0.68348202
O       -0.25902000       1.69354000       7.04448000      -0.39966659      -0.41448810       0.67994333
O        5.98732000       1.46669000       1.71362000      -1.28901467       0.69240536       0.02928781
O        4.69413000       2.87379000       7.14451000       1.28531861      -0.95413439      -0.18791107
O        1.15322000       0.03548000       1.95164000       0.14555682       0.83184264      -1.53261244
O       -2.20209000       2.94733000       5.62558000      -0.49110593       0.03498336       0.62382583
O        8.02293000       2.89895000       3.07710000       0.81015811       0.83512870      -2.65996542
O        2.70714000       1.40928000       5.64787000      -0.55204310      -1.35691173       1.35463647
O        3.31298000       1.36516000       3.14151000      -1.26449091      -0.58264181      -1.30270922
Zn       5.72430000       2.55306000       5.47881000      -0.54693196       0.73997006      -0.00074211
Zn       0.19074000       0.49307000       3.46148000      -0.02941704      -1.02543099       0.28332731
Zn       0.69370000       1.59434000       5.37194000       0.11143771       0.48087901       0.47050188
Zn       5.10732000       1.36358000       3.48922000       2.24833855      -0.25700085       0.39480101
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.95344139 magmom=26.8788448 free_energy=-157.9681157 stress="-0.0535013992759418 -0.011244611902403315 -0.001597200706075863 -0.011244611902403315 -0.06600305095401877 -0.012438742577612329 -0.001597200706075863 -0.012438742577612329 -0.06997448848306151" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.41134000       0.25243000       7.51859000      -3.70348538      -2.34574361      -0.48388494
Cr       7.06330000       2.90910000       1.36765000       1.22204252      -0.81485816      -1.34547144
Cr       3.45399000       1.40517000       7.42917000       1.83807803      -0.31296883       1.96796282
Cr       2.49842000       1.62618000       1.50860000      -3.63174636      -0.31349227      -4.14491438
Cr       0.80611000       1.54017000       8.82565000       0.70416157       0.48977711      -1.17005306
Cr       9.72602000       2.79254000       0.20902000       1.76088092       0.58903907      -1.50658252
Cr       7.73485000       1.46017000       4.28334000       1.07055686      -1.91627739      -0.35522028
Cr       2.93025000       2.95848000       4.43771000       0.24729315      -2.34143628      -0.67957957
O       -2.66827000       1.59192000       8.38627000       0.92750242       0.55713358       0.20794628
O        8.29639000       1.30164000       0.55980000      -0.88525060       0.23752196      -0.11418211
O        2.04850000       0.02433000       8.05400000       1.09636180      -0.62004533       0.77149982
O        3.53819000       0.17828000       0.42723000      -0.02478911      -0.36708616       1.73019839
O       -0.28506000       1.66567000       7.10414000       2.18327401       0.86010004      -0.77888911
O        5.85043000       1.37465000       1.72057000      -0.39615822       0.55122900      -0.68845915
O        4.89578000       2.77032000       7.08823000      -1.39573298       0.34166764       1.13138042
O        1.12438000       0.08914000       1.80153000       0.31630823       0.45557081       0.75555387
O       -2.26045000       2.80030000       5.60310000       0.42470811       2.06190146       1.45715198
O        8.09342000       2.90322000       2.96028000       0.29354068       0.42754343       0.54074647
O        3.05676000       1.39147000       5.65388000      -1.86167657       1.55219120      -0.25534001
O        3.23185000       1.37207000       3.12605000       0.71185459       0.92171532       1.30090475
Zn       5.69058000       2.41501000       5.36951000      -0.51550785       1.34035657       1.42991973
Zn       0.20537000       0.42537000       3.49385000       0.05904797      -0.85136442      -0.29792427
Zn       0.78519000       1.66885000       5.40600000      -0.41146033       0.16730329       0.41915985
Zn       5.15053000       1.37320000       3.47425000      -0.02980345      -0.66977800       0.10807646
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.71338963 magmom=26.7970122 free_energy=-158.72081672 stress="-0.04862802800174277 -0.022288850278047948 -0.01845666054297726 -0.022288850278047948 -0.06164990683778676 -0.004370875138911527 -0.01845666054297726 -0.004370875138911527 -0.07181281495204303" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.41975000       0.21005000       7.49288000      -0.36257196      -0.45748262       0.38013226
Cr       7.04986000       2.78743000       1.33115000       1.13823231       1.20747781      -0.88703892
Cr       3.51094000       1.43945000       7.47360000      -0.36843698      -1.60620317       1.71174795
Cr       2.32968000       1.54696000       1.38378000       0.49447871       1.45997655      -0.41080242
Cr       0.82555000       1.54689000       8.83503000      -0.89992682      -0.17314168      -2.28868937
Cr       9.77552000       2.91188000       0.09156000       1.09111228       0.37553694       1.08757314
Cr       7.73509000       1.38878000       4.34826000       1.26206515       1.36917361      -0.37449273
Cr       2.88736000       0.06555000       4.46479000       0.41389717       0.44646870      -1.22325395
O       -2.62753000       1.69552000       8.39620000       0.98498335      -0.40854179      -1.02542178
O        8.26669000       1.27528000       0.61459000      -0.63522295       0.35239564      -0.37188650
O        2.15254000       2.89423000       8.12893000       0.71207957       0.15624541       0.65840290
O        3.51370000       0.12395000       0.49259000       0.08394191       0.11507094       0.37482916
O       -0.06363000       1.71552000       7.13663000      -1.18581437      -0.31132748      -0.87906963
O        5.71026000       1.39729000       1.58817000       1.61687525      -0.99485736       2.82777138
O        4.82508000       2.75052000       7.29613000      -0.05058801       1.24394683      -2.68769592
O        1.12101000       0.15936000       1.68311000      -1.18996766      -0.95024215       1.88058636
O       -2.21450000       0.01746000       5.72797000      -0.62105009      -0.82828447      -0.16759331
O        8.08504000       0.02258000       2.94491000      -0.01802355      -0.85468401       1.25964864
O        3.07775000       1.56915000       5.64808000      -1.05567694      -0.51734172       1.49682338
O        3.12474000       1.53850000       3.21223000       0.31215413      -0.08576722      -1.82781962
Zn       5.63813000       2.37289000       5.34276000      -0.11501838       1.89046661       2.48444841
Zn       0.21645000       0.33149000       3.52606000       0.05264817      -0.48030311      -0.56701186
Zn       0.84752000       1.74366000       5.43830000      -0.48897853      -0.13187331      -0.20091479
Zn       5.20288000       1.34255000       3.46860000      -1.17119176      -0.81670896      -1.25027278
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.54723613 magmom=26.9679606 free_energy=-159.55957369 stress="-0.056527535606391496 -0.0009865664306165864 -0.002813113723847443 -0.0009865664306165864 -0.060385906418788764 -0.0003575902260475676 -0.002813113723847443 -0.0003575902260475676 -0.069500947750941" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.44556000       0.13356000       7.47087000       1.77792396       1.07850034       0.33571587
Cr       7.09638000       2.74311000       1.28207000       1.02009719       1.17115628       2.02135410
Cr       3.55298000       1.40046000       7.60549000      -0.79478439       0.52256422      -1.04168823
Cr       2.18182000       1.54054000       1.24873000       2.06367498       0.69780871       2.41217868
Cr       0.81438000       1.54281000       8.75436000       0.45106224      -0.67798055       1.83842331
Cr       0.01819000       0.07811000       0.00758000      -0.92477351      -0.14980794       0.39865612
Cr       7.82542000       1.38382000       4.38992000       0.04834447       1.94475571       0.92233101
Cr       2.88452000       0.13552000       4.42793000       0.82381284       1.11006519      -0.65156158
O       -2.53346000       1.72920000       8.26439000      -1.03072122      -0.95642526      -0.41685206
O        8.24344000       1.29961000       0.56443000       1.22468953      -0.47405886       0.90331047
O        2.34373000       2.82705000       8.33722000      -0.66266850       0.15118732      -1.08399349
O        3.52144000       0.09712000       0.60035000      -1.17408152       0.46546716      -0.85491825
O       -0.07464000       1.71687000       7.08871000      -1.35874299      -0.49550634      -0.75804581
O        5.84574000       1.27995000       1.69816000       0.33198207       0.01114109      -0.85223443
O        4.76814000       2.92606000       7.20146000       0.91896133      -0.83638703      -0.91481351
O        0.93666000       0.08471000       1.77753000       0.32449828       0.09607150      -0.71997845
O       -2.25211000       0.08595000       5.77638000      -0.87121442      -1.55877004      -0.29838533
O        7.97072000       2.90109000       3.16433000       0.44529733      -0.58629430      -1.74736954
O        2.89684000       1.66977000       5.80160000      -0.98508581      -0.82530368      -0.58313001
O        3.03129000       1.68341000       3.06912000       0.41519262      -1.10016977       0.18149444
Zn       5.57977000       2.43225000       5.42553000       0.02064478       1.07437796       0.51474295
Zn       0.22569000       0.22041000       3.54784000      -0.41340328      -0.12488738       0.07079255
Zn       0.88484000       1.80908000       5.44632000      -0.43355580      -0.44005187      -0.28414238
Zn       5.20311000       1.26748000       3.42616000      -1.21715015      -0.09745244       0.60811358
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.06487309 magmom=27.16147 free_energy=-159.07889339 stress="-0.07233290069613779 0.02162590826141208 0.002376713378889919 0.02162590826141208 -0.06452219471183036 -3.824239425576319e-05 0.002376713378889919 -3.824239425576319e-05 -0.053458707047686814" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.40474000       0.10996000       7.44835000      -1.81196735      -0.12103412      -0.08668584
Cr       7.21447000       2.76305000       1.35525000       0.98066007      -0.82158863      -0.06445823
Cr       3.54595000       1.38314000       7.65669000      -0.58224244       0.70757465      -1.41971223
Cr       2.15750000       1.58485000       1.25779000       0.58765139      -0.39785045      -0.01874025
Cr       0.81080000       1.50426000       8.75918000       0.39634311      -0.45328631       0.93730885
Cr      -3.98091000       0.18285000       8.80472000      -1.14952136      -1.44302291      -1.24446588
Cr      -1.94485000       1.45464000       4.46658000      -0.73009819      -1.99736165       0.29026315
Cr       2.92604000       0.25413000       4.34882000      -0.17364500      -1.63129424       0.73954706
O       -2.65698000       1.61429000       8.12845000       0.33711134       0.42637745       0.99224634
O        8.45107000       1.25025000       0.61434000      -0.66563257       0.80903834      -0.00921495
O        2.34098000       2.79109000       8.38436000       0.52094529       0.27953615      -0.98408376
O        3.43344000       0.14013000       0.50194000      -0.76126242       0.11027101       0.15495042
O       -0.25882000       1.60761000       7.05287000       1.63192815      -0.01613970      -0.66272978
O        6.00403000       1.20618000       1.62799000      -1.67933664       1.23962654       1.11301251
O        4.84274000       0.05309000       7.10272000      -1.14799310      -0.74609625       1.66675302
O        0.81247000       0.01529000       1.66084000       1.59784986       0.76856003       1.64561333
O       -2.36363000       2.87750000       5.74862000       0.40027837       0.73991623       0.19755813
O        7.87649000       2.78769000       3.14761000       1.26478046       1.73556431      -0.19087804
O        2.65806000       1.58197000       5.86521000       1.54409690       0.21785715      -0.35969470
O        2.97991000       1.63579000       2.98956000       0.82756057       0.63390283       0.56621407
Zn       5.53116000       2.54202000       5.50568000       0.72914881      -0.02692609      -2.14033597
Zn       0.21388000       0.11300000       3.58178000      -0.52619039       0.20851710      -1.17459611
Zn       0.88773000       1.84858000       5.42406000      -1.79931843      -0.59907661       0.28026675
Zn       5.14931000       1.18486000       3.41763000       0.20885357       0.37693518      -0.22813790
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.6711954 magmom=26.860633 free_energy=-158.68037297 stress="-0.06454793327864294 0.007138049988701971 -0.0013625309792062595 0.007138049988701971 -0.07579670755610117 -0.00446991621087572 -0.0013625309792062595 -0.00446991621087572 -0.06581753154489671" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.45222000       0.07754000       7.39867000       0.16214592      -0.68266612       0.82388992
Cr       7.37777000       2.76407000       1.44853000      -2.01373733       0.70197319      -1.74578796
Cr       3.49163000       1.41792000       7.59314000      -0.71924190      -0.29620304       0.19169883
Cr       2.18335000       1.61578000       1.31081000       0.91507523      -0.18967962      -1.03624322
Cr       0.83153000       1.43325000       8.82736000      -0.01257544       0.30335950      -0.36101529
Cr      -3.98153000       0.20088000       8.71470000      -0.36535862      -2.58549092       3.07377635
Cr      -1.90798000       1.44141000       4.54194000      -0.68637041      -0.78238959      -1.36969626
Cr       2.95313000       0.28791000       4.29853000      -0.81968716      -2.90327889       1.79399142
O       -2.79139000       1.53630000       8.20186000       1.80474797       1.65926335      -0.57781219
O        8.59071000       1.32361000       0.66873000      -1.28418799       0.84353064      -0.14707060
O        2.28646000       2.80246000       8.26259000       0.68700957       0.26997585       0.52113282
O        3.31045000       0.19496000       0.37109000       0.27435541      -0.53855273       1.52565868
O       -0.17027000       1.49548000       7.05234000      -0.18127427       0.81629888      -0.16212474
O        5.92763000       1.34624000       1.63818000       1.04672673      -0.44336490       1.54181292
O        4.74326000       2.91591000       7.31891000      -0.34097950      -0.55519364      -3.32311897
O        0.97436000       0.10732000       1.63950000      -0.44039776       0.48224204       1.32144594
O       -2.30414000       2.83977000       5.73629000      -0.88981115       1.21733657       0.59560538
O        8.01418000       2.95132000       3.18939000       1.00571810      -0.40387126       0.54472534
O        2.74756000       1.49201000       5.80130000      -0.33207720       1.36313528      -0.35450770
O        3.04915000       1.67571000       3.04588000       0.57723430       1.01304423      -1.21619668
Zn       5.50503000       2.66782000       5.47345000       0.08140378       0.19528628      -0.53940061
Zn       0.17488000       0.01604000       3.57599000       0.09687869       0.79762761      -1.71105171
Zn       0.80721000       1.85198000       5.39784000       0.41505345      -1.08345233       0.89876293
Zn       5.09548000       1.11205000       3.42816000       1.01934958       0.80106964      -0.28847459
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.16659487 magmom=27.1324897 free_energy=-158.17952636 stress="-0.07613320497654837 -0.006651426685204568 0.017683441907829892 -0.006651426685204568 -0.07795448547840901 0.005782830537980099 0.017683441907829892 0.005782830537980099 -0.06553454705734775" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.51015000       2.95937000       7.40078000       2.92767391       1.04925079       2.44936547
Cr       7.45284000       2.82240000       1.47747000      -2.78846583       2.34738030       0.44530122
Cr       3.37852000       1.43551000       7.49367000       0.21804183      -1.20782263       0.41015779
Cr       2.27197000       1.65918000       1.33302000       0.84246484       1.04582495      -0.63703459
Cr       4.92737000       1.35451000       0.04485000       0.06227327       0.96380830       0.35250236
Cr       5.84822000       0.08013000       8.74756000      -1.07207188       0.49275404       1.09229671
Cr      -1.93592000       1.41784000       4.56091000      -0.46637796       3.24621490      -0.55149234
Cr       2.92426000       0.17585000       4.33421000      -0.71512546       0.50349271       0.17614633
O       -2.68283000       1.67441000       8.26704000       0.13608616      -0.98588522      -0.34409968
O        8.49361000       1.52038000       0.65427000       0.68669319      -2.22600395      -0.91043301
O        2.23348000       2.87356000       8.25654000       0.38565766      -0.30710821       0.61913831
O        3.34407000       0.16370000       0.46269000       0.57120243      -0.13765556       0.15782896
O       -0.03765000       1.50983000       7.16216000      -1.56890407       0.13659668      -0.85776468
O        5.96454000       1.47500000       1.80208000       1.10188956      -0.83831920      -0.28563354
O        4.63087000       2.76771000       7.13331000       1.61133178       1.75522323      -0.10629878
O        1.13026000       0.26469000       1.83273000      -1.53881738      -1.31452754      -0.50064040
O       -2.28510000       0.04489000       5.74019000      -1.61711169      -1.76694633       0.48600346
O        8.26898000       0.06932000       3.32257000      -2.88688043      -1.68649745      -2.77435047
O        2.91613000       1.60038000       5.62798000      -1.52064816       0.39353043       0.48950101
O        3.20772000       1.82262000       2.99307000       0.45610837      -1.91029362      -0.10050714
Zn       5.47891000       2.83007000       5.37525000       0.35763141      -0.38563526       0.47243561
Zn       0.15957000       2.90518000       3.49045000       3.37681927       0.60598831      -0.15178302
Zn       0.70993000       1.79273000       5.39662000       0.87630823      -0.84049803       0.74805447
Zn       5.08490000       1.06356000       3.44189000       0.56422098       1.06712837      -0.67869405
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.42917489 magmom=27.1331766 free_energy=-158.44425193 stress="-0.05813266651181932 0.001705092381535268 0.011500645310127847 0.001705092381535268 -0.07258147918918878 0.029989914736121958 0.011500645310127847 0.029989914736121958 -0.07271964044876919" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.42365000       2.93872000       7.51239000      -0.46695134       1.68040625       0.16669916
Cr       7.37697000       0.02564000       1.50148000      -0.87976527      -0.76057826      -4.03822292
Cr       3.29085000       1.40288000       7.40174000       2.82033299       0.73408113       1.13128899
Cr       2.40284000       1.74086000       1.33939000      -1.72282279      -1.48197903      -0.19993809
Cr       4.97554000       1.32885000       0.11962000       0.52614518       2.23298107       0.24101717
Cr       5.75730000       2.92051000       8.85207000       0.54508596       1.15994156      -0.80040905
Cr      -2.00508000       1.52893000       4.54783000      -0.27855622      -1.61734603      -0.84423066
Cr       2.85917000       0.08872000       4.36668000       0.41184613       2.55927604      -2.59147510
O       -2.62098000       1.66285000       8.33615000       0.12821361      -1.07161066       0.18268209
O        8.49185000       1.45511000       0.47238000      -0.90168379      -0.68294014       0.65279705
O        2.19904000       2.90965000       8.39438000       0.86551150      -0.94862794      -0.76067115
O        3.54877000       0.12801000       0.59935000      -0.43753780       0.12410832      -0.35546741
O       -0.13124000       1.52873000       7.26312000       0.44328106      -0.49964648      -1.29256705
O        6.18333000       1.45744000       1.82816000      -1.58892303       0.06641995       0.14600252
O        4.73649000       2.89802000       7.01972000      -1.10358632      -0.29452034       1.12614700
O        1.08512000       0.23803000       1.77955000       0.40533570      -0.07361488      -1.08932578
O       -2.42358000       0.00100000       5.78031000       0.75852568       0.45141816       0.97006373
O        8.07785000       2.85878000       3.12348000       2.14742190       1.06261322       2.79410508
O        2.83348000       1.68310000       5.55055000      -1.70306184      -2.46741467       2.19709813
O        3.33343000       1.68176000       2.96621000      -0.56212090      -0.51628836       1.01429898
Zn       5.47535000       0.01414000       5.27681000       0.65008915      -1.04360907       1.80913773
Zn       0.26793000       2.86688000       3.41184000      -0.75282294       0.40881432       0.88505397
Zn       0.64340000       1.68352000       5.42085000       0.17917265      -0.48412685       0.21564117
Zn       5.11287000       1.07035000       3.43150000       0.51687074       1.46224270      -1.55972556
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.73317513 magmom=26.8551423 free_energy=-158.74629321 stress="-0.06567517067965944 0.0023868479731594897 0.012400989367875814 0.0023868479731594897 -0.08066144468234149 0.01588877113765958 0.012400989367875814 0.01588877113765958 -0.058945990051236186" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.36316000       0.03279000       7.60226000      -1.67908661      -0.39928523      -0.01679046
Cr       7.28477000       0.10159000       1.38717000       1.57662177      -2.31750627       0.14591320
Cr       3.36310000       1.41067000       7.38767000       1.15036259       0.67241569       1.68582603
Cr       2.43286000       1.73079000       1.34622000      -1.41127818      -2.08501478      -0.55610077
Cr       5.03753000       1.41423000       0.17035000      -0.75959647       1.05322576      -1.83080256
Cr       9.76039000       2.87189000       0.03519000       1.48464389       0.12795691      -1.81207847
Cr       7.77693000       1.56096000       4.51585000       0.20330699      -2.00832014       0.98068731
Cr       2.82869000       0.10210000       4.30828000      -0.01809555      -2.12497097       1.38437143
O       -2.61950000       1.50019000       8.42562000       0.78922377       0.72251847      -1.07031848
O        8.46013000       1.33377000       0.38546000      -0.89636040       1.17470129       1.36872410
O        2.26408000       2.85106000       8.43040000       0.31946957       0.39240986      -0.93262802
O        3.69242000       0.10036000       0.63666000      -0.92113920      -0.15996226       0.17424253
O       -0.15266000       1.47586000       7.24234000       0.91397454       0.52846184      -0.22726531
O        6.11551000       1.49843000       1.77096000      -0.87961314       0.68780037       0.89727342
O        4.66211000       0.01637000       7.18217000       0.18617279      -1.32515267      -2.20262652
O        1.08593000       0.16878000       1.51544000       0.11802495       0.10691199       3.24008218
O       -2.35117000       2.94563000       5.90557000      -0.10929995       0.74320039      -0.44361415
O        8.09299000       2.91286000       3.22063000       0.57714716       1.58272597      -1.45897051
O        2.51871000       1.44811000       5.68938000       0.21873451       0.98244691      -0.16117119
O        3.23900000       1.49731000       3.08896000       0.03506760       1.28155016      -0.89056400
Zn       5.50253000       0.07810000       5.26712000       0.52781699      -1.01768708       2.28108134
Zn       0.34669000       2.85793000       3.39723000      -0.95311691       0.45215281      -0.15437366
Zn       0.59073000       1.56791000       5.43635000      -0.37243173      -0.24791591      -0.39560329
Zn       5.16199000       1.14798000       3.37333000      -0.10054898       1.17733690      -0.00529413
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.50999296 magmom=27.2038103 free_energy=-159.51954041 stress="-0.05983961589211576 -0.007804002528608113 0.018782808087022113 -0.007804002528608113 -0.06474400181810468 0.005061616163111097 0.018782808087022113 0.005061616163111097 -0.05862708007379258" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.38422000       0.06603000       7.65158000       0.83010165      -0.78441445      -0.88903541
Cr       7.28723000       0.04153000       1.29865000       0.03131343       0.19646627       1.88561191
Cr       3.48357000       1.44450000       7.45148000      -2.01718205      -1.22292830      -0.20176961
Cr       2.37348000       1.60211000       1.33587000      -0.38571898      -1.07796871      -0.16005464
Cr       5.03917000       1.54914000       0.10515000      -1.39633583      -0.78925104      -1.92753317
Cr       5.73655000       2.85671000       8.83898000       1.20214174       0.68190591      -0.37344713
Cr       7.72751000       1.50754000       4.53565000       0.93654911       1.67973941      -0.24358696
Cr       2.81219000       0.02965000       4.32510000      -0.08907619      -0.41582955       2.24281677
O       -2.54983000       1.47499000       8.35234000      -0.11722489       0.63205467      -0.06033213
O        8.40266000       1.41526000       0.49395000       0.07141773       0.58786902       0.10516253
O        2.32716000       2.89041000       8.34193000       0.16603745       0.76354560      -0.16400089
O        3.70234000       0.02931000       0.64691000      -1.15669285       0.70320616       0.08961638
O       -0.06477000       1.49116000       7.28453000      -0.75927732       0.34910421      -0.68194064
O        5.92520000       1.66572000       1.73746000       1.93533935      -0.83243375       0.27004395
O        4.64565000       2.85497000       7.06767000       1.52189221       0.96313501      -0.27426068
O        1.06186000       0.08175000       1.66723000       0.13766038       0.09042766      -0.44634818
O       -2.22950000       0.07713000       5.88647000      -0.75512610      -0.49474317      -0.03231549
O        8.16771000       0.20600000       3.18088000      -0.32928839      -1.56211417      -1.11936140
O        2.40383000       1.36560000       5.77043000       1.71540678       0.78466101      -0.12673746
O        3.07046000       1.53306000       3.10918000       1.13561092      -0.35381759      -0.66517276
Zn       5.54585000       0.07766000       5.35572000       0.30861826      -0.43418077      -0.00133309
Zn       0.37501000       2.87421000       3.39857000      -1.78123048       0.19031633       0.81238645
Zn       0.51107000       1.45548000       5.41620000      -0.08033329       0.06381108       0.06835640
Zn       5.19644000       1.27346000       3.34487000      -1.12460264       0.28143917       1.89323525
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.740675 magmom=26.8918089 free_energy=-159.75668718 stress="-0.057987134004995215 -0.006973112754835676 0.007163018153560115 -0.006973112754835676 -0.06454360012341531 -0.0016652720339083358 0.007163018153560115 -0.0016652720339083358 -0.05518749033789422" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.37068000       0.06434000       7.62621000      -0.47186743       0.30439540      -0.88472747
Cr       7.31320000       0.00426000       1.32589000      -0.07837301       2.43292420      -0.16866219
Cr       3.50897000       1.43486000       7.49292000       0.79753983       0.50258733      -0.05672286
Cr       2.28293000       1.41088000       1.33300000       0.70372085       1.39350585       0.08719552
Cr       0.91148000       1.65641000       8.80414000       1.27521822      -0.71954625       2.01284234
Cr       5.83645000       2.88129000       8.76833000      -0.05569619       1.03891930       0.53059656
Cr       7.75623000       1.52007000       4.53841000       0.57476236       1.38433440      -2.28921722
Cr       2.79193000       2.88995000       4.46206000       0.58137863       1.13521969      -0.16429004
O       -2.56951000       1.54858000       8.27705000       0.12634412      -0.97054721       0.09401008
O        8.47805000       1.60030000       0.55962000      -0.11094632      -1.25832091      -0.55561312
O        2.35608000       0.09071000       8.26163000      -0.23988017      -0.74229452       0.26616068
O        3.54683000       0.04132000       0.62225000      -0.22538630      -0.12713527      -0.27111938
O       -0.12482000       1.56754000       7.26223000      -0.49308322      -0.43830421      -2.45439680
O        6.01604000       1.65948000       1.64725000      -0.68939325      -1.58986812       0.85969411
O        4.83412000       2.83393000       7.06001000      -0.91787300       0.74066613       1.15865460
O        1.05591000       2.93701000       1.65755000      -0.67760846      -0.42935692       0.39010303
O       -2.19643000       0.09144000       5.80154000      -0.25644349      -0.73455556       1.12459142
O        8.11733000       0.22472000       3.03192000       0.48089112      -1.11379915       1.55859810
O        2.69210000       1.42864000       5.78027000      -0.92873886      -0.23270063      -0.33620521
O        3.04732000       1.53306000       3.07703000       0.85420107      -1.18548294       0.64625436
Zn       5.61068000       0.05165000       5.42123000       0.36513386      -0.04044258      -1.60207404
Zn       0.32040000       2.90352000       3.45711000      -1.28961987      -0.00306569      -0.46319539
Zn       0.41312000       1.34455000       5.37953000       1.23272367       0.36693039       0.51250868
Zn       5.17916000       1.42143000       3.41731000      -0.55700417       0.28593728       0.00501425
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.90319201 magmom=26.8331137 free_energy=-158.91118672 stress="-0.06218882690364621 0.006677195024015669 -0.006127141610079347 0.006677195024015669 -0.08134230514169291 -0.006248646304051724 -0.006127141610079347 -0.006248646304051724 -0.07192629712226045" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.38532000       0.07257000       7.52962000      -1.13129567      -0.00501703      -0.18125297
Cr       7.33176000       0.07601000       1.36847000      -0.08204766      -0.92363794      -1.38292791
Cr       3.55406000       1.44394000       7.51265000       0.44306878       1.19591910       0.77355018
Cr       2.22636000       1.29263000       1.36338000       1.14962377       1.57680009       0.53779204
Cr       0.89614000       1.71461000       8.73013000       0.08327478      -1.40100729       1.13800167
Cr      -3.92439000       2.95169000       8.74527000      -1.43446279       0.18385065       1.60017931
Cr       7.82801000       1.58742000       4.44081000      -0.56184109      -1.66156562      -0.06721471
Cr       2.80529000       2.85848000       4.57913000       0.40758846       0.78418725      -2.56959724
O       -2.65731000       1.49465000       8.26210000       0.78455228      -0.29286641      -0.14349046
O        8.60279000       1.59917000       0.49552000      -0.69966707      -0.88171454       0.59541076
O        2.29730000       0.13928000       8.26621000       1.09345632      -0.30439165      -0.24874909
O        3.41015000       0.02771000       0.50726000       0.71291207      -0.85437047       0.28666899
O       -0.21908000       1.58253000       7.03373000       0.71810673      -0.23509953       1.35279601
O        6.05068000       1.44398000       1.61825000      -0.80296211       1.68656921       1.17803929
O        4.86336000       0.01060000       7.26410000      -0.69719446      -0.00880002      -3.41304038
O        0.96938000       2.78882000       1.59347000       0.11675802       0.35010865       2.53195938
O       -2.19718000       0.01583000       5.79462000      -0.49413957       0.95411535      -0.32461336
O        8.07475000       0.03178000       3.13617000       0.39098964       0.77954244      -0.36016813
O        2.89558000       1.42890000       5.73884000      -0.93446615      -1.05702989       1.78746411
O        3.11953000       1.33331000       3.17200000      -0.20661451       0.35256753      -0.55665104
Zn       5.69171000       0.02215000       5.40126000      -0.52395575       0.17827677       0.37153559
Zn       0.20685000       2.92757000       3.51870000       0.15381805      -0.63171873      -1.79747706
Zn       0.37085000       1.25403000       5.34247000       1.79416210       0.61612766      -0.28840907
Zn       5.13233000       1.58098000       3.51575000      -0.27966417      -0.40084557      -0.81980591
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.62325947 magmom=26.9101886 free_energy=-158.63794661 stress="-0.05685160807334632 -0.0009778766208794751 -0.0008627694550366017 -0.0009778766208794751 -0.07232666208307213 -0.012341506781023177 -0.0008627694550366017 -0.012341506781023177 -0.06452217259192203" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.46646000       0.07723000       7.41032000       1.26158512      -0.97698712       1.61343468
Cr       7.32498000       0.11015000       1.35602000      -1.59570279      -0.98579204      -0.59403967
Cr       3.63667000       1.52571000       7.55725000      -1.04384196       0.47510165      -0.31030889
Cr       2.23539000       1.26583000       1.44289000       1.33185228       0.39881000      -0.51727852
Cr       0.90517000       1.68603000       8.73695000       0.26102159      -1.77989981       1.47821892
Cr      -3.91476000       0.05544000       8.80993000      -1.97089345      -1.67354365       0.25952578
Cr       7.87022000       1.55047000       4.35189000      -1.14429983      -0.73799898       1.24165891
Cr       2.85417000       2.85932000       4.56992000       0.03608476      -2.16494919       0.10986908
O       -2.64132000       1.41260000       8.26505000       0.40808888       1.19720476       0.09437815
O        8.60757000       1.44540000       0.49596000      -0.56837210       1.12705582       0.77635108
O        2.29664000       0.09948000       8.30461000       1.35288610       0.46074659       0.13270588
O        3.48718000       2.85138000       0.39732000      -0.81442634       0.93459664       1.20359488
O       -0.16490000       1.54637000       7.12678000      -0.14731701      -0.22077649      -1.66808674
O        5.95498000       1.50585000       1.71304000       0.40748303       0.89716231       0.15230449
O        4.80962000       0.12576000       7.03343000       1.26556458      -1.03051186       1.49781062
O        0.92592000       2.71491000       1.85012000       0.86540526       0.33862380      -1.59088529
O       -2.23816000       0.07950000       5.68281000       0.30585263      -0.04584828      -0.01674955
O        8.03101000       0.02791000       3.15089000       0.24693180       0.77102577      -1.84046941
O        2.89320000       1.30029000       5.85980000      -1.68631558       1.40139507      -0.71538669
O        3.10447000       1.21201000       3.20851000       0.18489475       1.69270964      -0.85301879
Zn       5.74444000       0.00337000       5.37736000      -0.94560789       0.56796877      -0.08119886
Zn       0.10621000       2.91343000       3.50635000       0.47449726      -0.72308452      -0.59335891
Zn       0.42043000       1.20342000       5.28813000       1.51741353       1.10878538       1.80143164
Zn       5.07560000       1.72131000       3.58319000      -0.00278461      -1.03179428      -1.58050280
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.60178669 magmom=26.8602136 free_energy=-158.61328726 stress="-0.05796587242274657 -0.019021877765750008 -0.012505057101629628 -0.019021877765750008 -0.06387850871204025 -0.010135509443329407 -0.012505057101629628 -0.010135509443329407 -0.07094051091773365" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.49255000       0.03251000       7.35493000       1.55792578      -0.49127656       2.72502504
Cr       7.20318000       0.09605000       1.29788000      -0.08978193       1.05552884      -0.13810484
Cr       3.68609000       1.64430000       7.56527000      -1.69099937      -1.84270962      -0.98407772
Cr       2.32289000       1.26863000       1.51472000       0.54424471       0.58136820      -3.69717630
Cr       0.92303000       1.54817000       8.83923000      -0.62741452      -0.29516463      -0.08562115
Cr       0.02940000       0.04118000       0.05456000       1.44374928      -0.85513144       0.03735845
Cr       7.84848000       1.45335000       4.31083000      -0.33514645       3.58342652      -1.23057545
Cr       2.91834000       2.77132000       4.54556000      -1.00296116       1.88263897       0.21357327
O       -2.63040000       1.47915000       8.33971000      -0.27958999      -0.36465344      -0.41961171
O        8.55536000       1.43503000       0.59008000      -0.28958951       1.60783382      -0.27928674
O        2.47967000       0.09608000       8.38556000      -0.65066777       0.49012865      -1.81402474
O        3.50543000       2.81452000       0.49144000      -0.63806841       0.39534191       0.60695268
O       -0.11521000       1.46327000       7.11715000      -0.77244013       0.04501708      -0.87453058
O        5.90862000       1.78397000       1.77406000      -0.41233121      -1.84109859       0.14610336
O        4.93255000       0.08516000       7.11084000       0.09066335       0.72931620       0.24521467
O        1.10692000       2.74332000       1.79797000      -1.32158387       0.50464688       0.35815302
O       -2.17086000       0.10899000       5.55604000      -0.34539459      -1.96690588       1.68865276
O        7.99649000       0.21285000       2.90625000       1.44824941      -1.96846971       2.29336614
O        2.60580000       1.38223000       5.83381000       0.33866285      -0.53541580       0.73283907
O        3.04924000       1.35832000       3.19024000       1.38923172      -0.52243883       1.31520008
Zn       5.75460000       0.01676000       5.33362000      -0.65575448       0.84453944       0.90879961
Zn       0.01662000       2.84669000       3.46143000       1.01973954      -0.25094189      -0.70981744
Zn       0.57474000       1.20737000       5.29127000       0.74287899       0.67475065       0.89063928
Zn       5.01267000       1.83215000       3.58545000       0.53637777      -1.46033076      -1.92905075
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.25927939 magmom=26.9516747 free_energy=-158.26991402 stress="-0.08263703558094011 -0.020776436959477573 -0.006160628192834007 -0.020776436959477573 -0.06907474966445348 -0.011434162259122638 -0.006160628192834007 -0.011434162259122638 -0.048901382583450066" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.42774000       2.91241000       7.43658000      -0.54106834      -0.67763959       1.15959708
Cr       7.07507000       0.14399000       1.25024000       2.52579349       0.74607768       1.17196695
Cr       3.65763000       1.67720000       7.49764000      -0.28130579      -1.18239248       0.44534397
Cr       2.43220000       1.32154000       1.43450000      -1.47444747       1.34672266      -0.67894312
Cr       4.95169000       1.38582000       0.09538000      -1.46269651       0.70503109      -2.92812213
Cr      -0.02134000       2.94480000       0.16753000       2.28332237       1.34289516      -0.25609437
Cr       7.79640000       1.49943000       4.23817000      -0.02625739      -0.63331167       1.32023135
Cr       2.91548000       2.77448000       4.55410000      -0.96183166       3.14238356       0.83262907
O       -2.69472000       1.47650000       8.39318000       0.88192748      -0.68766988      -0.21846842
O        8.49414000       1.66236000       0.61831000      -1.22641408      -1.24205338      -0.03449130
O        2.49357000       0.16945000       8.21331000      -0.87164744       0.32247050       0.16583940
O        3.51969000       2.84804000       0.66492000       0.23168916      -0.63762046      -0.78106189
O       -0.20729000       1.37512000       7.06179000       0.61528052       0.39854731       0.70045183
O        5.80292000       1.76511000       1.74367000       0.87869313      -0.98167664       0.92410296
O        5.02232000       0.13649000       7.32435000      -1.36065414       0.46165219      -3.09852144
O        1.16130000       2.85291000       1.68680000      -0.77448116      -0.50814780       2.42503874
O       -2.07471000       2.85674000       5.62021000      -1.27424108       1.28602416       0.07079635
O        8.04905000       0.07197000       2.97234000      -1.38801437      -0.45918790      -1.05853444
O        2.50263000       1.45274000       5.86971000       2.54644089      -0.83093762       0.83721491
O        3.12884000       1.41268000       3.29092000      -0.11240493      -1.63786026      -1.70473360
Zn       5.72886000       0.07780000       5.31675000       0.19565232       0.50449994       1.58535460
Zn      -0.01617000       2.75360000       3.40052000       2.68926236       0.22079523       0.08855371
Zn       0.76515000       1.24862000       5.32182000      -2.41793766       0.06605024      -0.44407558
Zn       4.97970000       1.87772000       3.50597000       1.32534031      -1.06465205      -0.52407462
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.36245163 magmom=27.0654766 free_energy=-158.3765085 stress="-0.07277511631132148 0.006132224326862429 0.0025123206753511007 0.006132224326862429 -0.06875363626576769 0.004745749732762547 0.0025123206753511007 0.004745749732762547 -0.06044293032540049" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.38668000       2.80661000       7.55466000      -1.60443362       0.47134424      -0.67790696
Cr       7.10018000       0.21782000       1.27505000       0.50290165      -1.72144360      -1.76033797
Cr       3.62310000       1.64445000       7.46937000       0.20268958       0.94143131       3.18704223
Cr       2.44212000       1.42729000       1.33513000      -2.23549370      -0.90222374       2.23009070
Cr       4.85302000       1.28903000       0.06112000       1.01842869       1.58773341      -1.99052240
Cr       0.04112000       2.94751000       0.23118000      -0.78269463       0.59047593      -1.67210130
Cr       7.75246000       1.51174000       4.25107000       0.10340194      -2.61965551       1.77023082
Cr       2.85945000       2.91382000       4.60021000       0.87457713      -1.37026996      -1.40897650
O       -2.61900000       1.36434000       8.43058000       1.14171025      -0.31913271      -0.44130521
O        8.29589000       1.74227000       0.59781000       0.14774500      -0.51651473      -0.17169373
O        2.28266000       0.28247000       8.10096000       0.83081381      -1.05129463       1.09359264
O        3.62135000       2.81696000       0.64644000      -1.10953995      -0.06347162      -0.35290505
O       -0.21414000       1.33728000       7.20384000       1.15692206      -0.33011365      -1.32158967
O        5.81360000       1.51776000       1.69101000       0.15951576       1.63778172       0.89245606
O        4.90021000       0.24002000       7.15362000       0.31194221      -0.85243991       0.28430817
O        1.08957000       2.89240000       1.88038000       1.46125796      -0.16218054      -1.24806025
O       -2.15144000       2.84756000       5.68608000      -0.42202679       1.03551043       0.16118895
O        7.83672000       2.85496000       2.94892000       1.49462374       1.90880678       0.83237279
O        2.85119000       1.41925000       5.87398000      -1.80993385       0.35645235      -2.54238641
O        3.12490000       1.25705000       3.18688000       0.27443299       1.59811094      -0.14019368
Zn       5.70099000       0.16170000       5.36360000      -0.01357217       0.00526458       0.52003135
Zn       0.06740000       2.67485000       3.36506000      -0.32831943       0.20654382       1.68087008
Zn       0.84182000       1.29248000       5.32355000      -1.57039098       0.21730436       0.81103387
Zn       5.01218000       1.86490000       3.42490000       0.19544235      -0.64801927       0.26476145
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.78452397 magmom=26.8385916 free_energy=-158.8008717 stress="-0.07521168746666061 0.016702675118700622 -0.004299172707039416 0.016702675118700622 -0.08652210907358161 0.0032196166221825826 -0.004299172707039416 0.0032196166221825826 -0.0691277443586075" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.41537000       2.73529000       7.58963000       0.39145886       0.59376226      -2.09678763
Cr       7.14870000       0.18299000       1.25162000      -1.08580456      -0.73659029       0.52371549
Cr       3.58965000       1.64065000       7.55016000      -1.48073131       0.18960286      -1.35812804
Cr       2.34651000       1.46841000       1.38073000       1.13914875      -1.48848694       0.15075497
Cr       0.75777000       1.29212000       8.80183000       2.03825240       1.62614862       1.35962056
Cr       0.07784000       0.02429000       0.18792000      -1.61313774      -0.00769070      -1.86480430
Cr       7.72780000       1.41458000       4.35364000       0.39303783       2.09893983       1.04592801
Cr       2.85592000       0.01126000       4.54191000       0.72117859      -0.50630449      -3.51132370
O       -2.47190000       1.22635000       8.42291000      -0.73386817       0.59473984      -0.88700270
O        8.24703000       1.71440000       0.52658000       1.70527348      -0.26079040       0.92142872
O        2.23849000       0.21871000       8.22359000       1.49626667      -1.09434372      -0.41597016
O        3.56517000       2.79279000       0.51751000      -0.63856801      -0.22893932       0.59195801
O       -0.08734000       1.25995000       7.14121000      -1.32216594      -0.00601185      -1.95675575
O        5.86743000       1.55602000       1.64343000      -0.21591164       0.96104695       0.18287428
O        4.79558000       0.18645000       7.16356000       1.05255360      -0.30965525       0.72950665
O        1.18928000       2.90062000       1.77228000      -1.50263656       0.10673467       1.31562562
O       -2.25479000       0.03087000       5.74713000       0.26164636      -1.08481161       0.66150470
O        7.79250000       0.03364000       3.08130000       1.29517493      -1.23239853      -0.94797024
O        3.02146000       1.50225000       5.63517000      -0.73864259      -0.10304026       3.34130169
O        3.09741000       1.36993000       3.09361000       0.62415837       0.99808198       1.04743911
Zn       5.67095000       0.23865000       5.41066000      -0.71971214      -0.25106798      -0.18037475
Zn       0.13602000       2.61657000       3.42148000      -0.21974040       0.62486357       0.39663440
Zn       0.82587000       1.33684000       5.34381000      -0.90697871      -0.08974204       0.48197889
Zn       5.05877000       1.82107000       3.38763000       0.05974792      -0.39404721       0.46884617
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.79927279 magmom=26.9062814 free_energy=-158.81382177 stress="-0.06389114041552241 -0.005524387083853771 -0.005655282945943734 -0.005524387083853771 -0.06879989394362782 0.002910113847293508 -0.005655282945943734 0.002910113847293508 -0.07635786296701404" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.43313000       2.70588000       7.49079000       0.55617352      -0.01736993       0.28784781
Cr       7.16327000       0.09550000       1.26647000       1.78319146       1.34596346       1.61868128
Cr       3.50399000       1.63298000       7.57585000       2.14268857      -1.50715131       0.65305018
Cr       2.29364000       1.42723000       1.45674000       0.52741327      -0.17001695      -2.70222650
Cr       0.82398000       1.37954000       8.73260000      -0.07072101      -0.04098983      -0.15257398
Cr       0.04173000       0.06303000       0.04325000       0.26796883      -0.46779065       1.17140086
Cr       7.73212000       1.41113000       4.50878000       0.56759982       1.55049083      -0.75004538
Cr       2.90136000       0.03777000       4.33323000       0.05064177       2.70547327       3.52115919
O       -2.49658000       1.18791000       8.30016000      -0.41496578       0.99255099       0.37726483
O        8.49038000       1.65293000       0.58664000      -1.07574853      -0.30633052       0.62729929
O        2.37324000       0.01890000       8.31588000      -1.10580464       1.74608286      -0.87244144
O        3.47921000       2.74740000       0.44254000       0.18601825       0.06723138       0.98617909
O       -0.15318000       1.17052000       6.93117000      -0.42057934       0.41062077       1.88822227
O        5.85115000       1.76055000       1.56618000      -0.29866458      -1.87364374       1.21914625
O        4.83677000       0.07902000       7.35725000      -0.74133981       0.80716579      -3.47495852
O        1.05713000       2.91077000       1.71913000      -0.33772180      -0.51538500       1.63004717
O       -2.29187000       2.95359000       5.84667000      -0.95011701      -0.85139577      -1.10140957
O        7.95927000       0.02474000       3.14877000       0.47402388      -0.84060857      -0.31527222
O        3.04159000       1.60902000       5.78146000      -1.81494419      -0.72184122      -1.98321287
O        3.13432000       1.65081000       3.14437000       0.43641919      -2.34650034      -1.85496149
Zn       5.60457000       0.30437000       5.43922000      -0.79215243      -0.52648101       0.41944902
Zn       0.17913000       2.58841000       3.52074000      -0.64823132       1.06095299      -1.00881155
Zn       0.77015000       1.37508000       5.37052000       0.90744834      -0.33893941      -0.55311187
Zn       5.11815000       1.75509000       3.38961000       0.77140354      -0.16208808       0.36927815
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.18367886 magmom=26.8985979 free_energy=-159.19734373 stress="-0.04786828695060184 -0.006532516767579586 0.005349299764292254 -0.006532516767579586 -0.060263438085739425 0.002491875214111226 0.005349299764292254 0.002491875214111226 -0.04670181315755223" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.43327000       2.68838000       7.39424000      -1.21257178       0.40985470       2.66979962
Cr       7.24609000       0.06440000       1.39178000       0.00000712       0.13421808       0.27484801
Cr       3.51317000       1.55552000       7.58308000       0.23021632       0.10627238      -1.09234289
Cr       2.26833000       1.37352000       1.39934000      -0.60211800       0.05331657      -2.05254320
Cr       0.89056000       1.47419000       8.68345000      -0.68224052      -0.44349280       1.49905211
Cr       5.81137000       0.07548000       8.80806000       0.19441736      -1.20052407       1.45509219
Cr      -2.08588000       1.48445000       4.59548000       0.68172808      -3.24253626      -3.34948220
Cr       2.96308000       0.17450000       4.28984000      -0.19300114      -1.24029160       1.31361778
O       -2.64981000       1.30329000       8.25199000       0.43361936       0.18206492       0.24114455
O        8.60520000       1.54489000       0.70804000      -1.56031265       0.23897107      -1.25670301
O        2.30545000       0.07741000       8.28521000       0.95308089       0.18821530      -0.17836829
O        3.51660000       2.71370000       0.47154000      -1.12942391       0.60378097       0.12394310
O       -0.25457000       1.18855000       7.11776000       1.37263631       0.52331183      -1.98995245
O        5.83401000       1.64700000       1.58732000       1.35205376      -0.48272924       0.99276296
O        4.79075000       0.10235000       7.12280000      -0.77468701      -0.07592924       1.23903283
O        0.88034000       2.86368000       1.81379000       1.82217036      -0.04843595      -0.98865738
O       -2.41437000       2.79882000       5.77802000      -0.48620130       2.55795163       1.55446834
O        8.11774000       2.82327000       3.16825000      -0.63512221       0.92465406       0.38270146
O        2.77834000       1.58121000       5.68961000      -0.45028197       0.32787582       0.51428135
O        3.17597000       1.60114000       3.01367000       0.58217390       0.42287308       0.41352204
Zn       5.49799000       0.34461000       5.45802000       0.34586909      -0.31873496      -1.66227881
Zn       0.18832000       2.61558000       3.58869000      -0.46829868       1.01782647      -1.08108514
Zn       0.75469000       1.38791000       5.36875000       0.36291063      -0.65596955       1.12143512
Zn       5.21503000       1.68342000       3.43070000      -0.13662401       0.01745679      -0.14428811
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.97493374 magmom=26.8612965 free_energy=-158.98585552 stress="-0.0747610997969694 -0.0039273445188946305 0.013808881413431746 -0.0039273445188946305 -0.07713324063379069 0.012055789642190241 0.013808881413431746 0.012055789642190241 -0.04282640851776933" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.48331000       2.70537000       7.43105000       0.35223526       1.59292340       0.82935964
Cr       7.33255000       0.03904000       1.54207000      -0.73374918      -1.13769300      -2.66576543
Cr       3.53053000       1.48976000       7.52756000      -3.08265706       2.08292552      -0.06602662
Cr       2.21949000       1.33535000       1.24981000       2.06594830       0.27084672       0.51776587
Cr       0.92082000       1.54473000       8.73483000      -0.20453425      -0.33794218       1.59519281
Cr       5.78681000       0.02329000       8.82353000      -0.60492438      -0.75578902       0.20629575
Cr      -2.01626000       1.43110000       4.52350000      -0.61344276      -0.64664883       1.08266448
Cr       3.01073000       0.26624000       4.34275000      -0.57367583      -2.85936251      -0.87223217
O       -2.78560000       1.44735000       8.28943000       0.55565964      -0.58947491      -0.53289413
O        8.46997000       1.46271000       0.57655000       0.23940722       0.48551294       0.07707919
O        2.29442000       0.18493000       8.24898000       0.65781238      -1.20842320       0.34534465
O        3.43986000       2.76779000       0.47977000      -0.48491428       0.15968007      -0.48113277
O       -0.14376000       1.30565000       7.12549000      -1.00491944      -0.46017666      -0.96591648
O        6.04142000       1.41461000       1.68620000      -0.29593848       1.48600876       0.90102741
O        4.61675000       0.08266000       7.11704000       2.52303572      -1.04030684      -0.33689977
O        1.02874000       2.80664000       1.65504000      -1.24761779       0.24335956       1.15959297
O       -2.50639000       2.95442000       5.80547000       0.45632481      -0.49206487      -0.05655406
O        8.09592000       2.83160000       3.25814000       0.42228615       1.08289520      -0.74464378
O        2.54963000       1.60668000       5.63108000       2.30160065       1.06807917       1.68108593
O        3.24230000       1.50946000       2.92725000       0.21132002       1.26160803       0.28313659
Zn       5.40330000       0.36570000       5.38427000       0.90180399      -0.92023963       0.39782524
Zn       0.18212000       2.69985000       3.60664000       0.70115760       0.69317519      -1.38568547
Zn       0.74126000       1.36223000       5.39957000      -1.33104475      -0.40573063       0.16041365
Zn       5.31142000       1.61629000       3.48276000      -1.21117353       0.42683772      -1.12903350
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.34604173 magmom=26.854332 free_energy=-158.35407174 stress="-0.05734590321516693 -0.015481581398694195 0.001209095148968485 -0.015481581398694195 -0.06989702863351133 0.009059462559597475 0.001209095148968485 0.009059462559597475 -0.08047802319423285" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.52818000       2.81453000       7.49895000       0.48369218       0.95972001      -1.59237693
Cr       7.37696000       2.91300000       1.55330000      -0.23519281       0.61521181      -3.52481275
Cr       3.41735000       1.51284000       7.44530000       1.35746280      -0.43246297       2.58812560
Cr       2.26249000       1.32267000       1.14727000       0.27039705       1.04079750       2.56371011
Cr       4.99231000       1.58313000       0.01948000      -0.49336734      -1.00681753       0.01518162
Cr       9.78577000       2.88114000       0.00489000      -0.22718459       0.67985068      -0.19095253
Cr      -1.99166000       1.35707000       4.48351000      -0.63655127       3.67284417       2.21971555
Cr       3.01460000       0.22251000       4.35242000      -0.67295243      -0.52547223      -0.59267259
O       -2.86383000       1.48434000       8.28884000       0.92644992      -1.32313866      -0.36987757
O        8.41148000       1.45537000       0.42326000       0.67659338      -0.16944249       1.80655038
O        2.29355000       0.09456000       8.31700000       0.29593809       0.23890594      -0.04248979
O        3.35043000       2.83691000       0.38684000       0.91709899      -0.50555893       1.05861781
O       -0.16723000       1.37832000       7.12288000      -0.72212302      -0.16711511       0.48209434
O        6.20727000       1.45204000       1.81260000      -1.40086790       0.03841408       0.01107260
O        4.77053000       2.90968000       7.22884000      -0.63277163       1.08557627      -2.49513490
O        1.03130000       2.80291000       1.60915000      -0.64100688       0.21395308       1.73031810
O       -2.41761000       0.09646000       5.82850000      -0.38589863      -1.67448037      -0.34560522
O        8.09586000       0.01412000       3.26277000       1.17562313      -2.17961085      -1.27624763
O        2.77344000       1.75170000       5.75825000      -1.52353751      -0.72623414      -2.24878920
O        3.28406000       1.59284000       2.97650000      -0.19014207       0.31694338      -0.42625307
Zn       5.35281000       0.33746000       5.30150000       1.53185337      -1.43555176       2.64549464
Zn       0.21608000       2.82721000       3.56422000       0.93906759      -0.02789675      -0.87956456
Zn       0.67505000       1.31200000       5.42588000       0.69287941       0.37888994      -0.09062468
Zn       5.35799000       1.57462000       3.49653000      -1.50545984       0.93267494      -1.04547932
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.27548014 magmom=26.9889187 free_energy=-158.29215075 stress="-0.04785278475210665 -0.003943217531688501 0.02766229249299005 -0.003943217531688501 -0.0762783687849454 0.0005568331159111119 0.02766229249299005 0.0005568331159111119 -0.07121354897378865" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.54937000       0.03343000       7.48543000       0.32026956      -1.69148388       0.22592397
Cr       7.41436000       2.84359000       1.37144000      -1.29965614       1.84036678       0.99126189
Cr       3.34784000       1.53432000       7.45587000       2.03273608      -0.62369028      -0.42786497
Cr       2.32831000       1.37123000       1.20473000      -1.48399796       0.74926338       2.23368185
Cr       4.98263000       1.56481000       0.16657000      -1.25532728      -1.48395144      -0.79257110
Cr       9.71938000       2.79319000       0.02001000       2.67596236       1.16984400      -1.12772502
Cr      -2.00984000       1.44280000       4.54226000       0.41948636      -0.93868403      -1.94410993
Cr       2.97769000       0.14736000       4.31368000      -0.28805569       1.97319876      -0.84990642
O       -2.78420000       1.31722000       8.27260000       0.06013586       0.64690987       0.69114459
O        8.48157000       1.41487000       0.53431000      -0.90703384      -0.84246641      -0.23216142
O        2.21730000       2.92228000       8.45349000       0.74674817       1.12815124      -0.86612030
O        3.47794000       2.87386000       0.45523000      -0.54452626       0.62830189       1.07242555
O       -0.30481000       1.46383000       7.30847000       1.83915408       0.24494828      -1.82877665
O        6.09918000       1.54776000       1.78610000      -0.01434563      -1.23941910      -0.18698608
O        4.87692000       2.90983000       7.04986000      -1.83103414       0.07186312       1.91330736
O        0.92282000       2.86274000       1.77336000       1.70039970      -0.18890844      -2.27426397
O       -2.29231000       2.88148000       5.72853000      -0.68810780       0.91828432       1.05993105
O        8.22553000       2.85256000       3.14174000      -0.34687461       0.43029695       0.28054088
O        2.87220000       1.72225000       5.57241000      -1.49510759      -1.75301365       1.80010360
O        3.23829000       1.70343000       3.03480000       0.13272085      -1.42659493      -1.58695315
Zn       5.37026000       0.22656000       5.32818000       1.52383042      -0.38604502      -0.03277264
Zn       0.30931000       0.01606000       3.48120000      -0.55003707      -0.32727427       1.11325794
Zn       0.62096000       1.27103000       5.43812000       0.35094584       0.73921981       0.76290973
Zn       5.33185000       1.57815000       3.47364000      -1.09828528       0.36088304       0.00572323
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.40348764 magmom=26.8132774 free_energy=-158.41614439 stress="-0.058162777998514166 0.0006282157390971212 0.0029622826399939442 0.0006282157390971212 -0.07742453233905035 -0.013856903041634996 0.0029622826399939442 -0.013856903041634996 -0.07135731816066206" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.52585000       0.13712000       7.45773000       1.75660103      -1.53106844       1.76071862
Cr       7.39071000       2.85955000       1.24253000      -2.08170844      -0.53911902       3.05538298
Cr       3.38528000       1.52109000       7.47011000      -0.89094605      -1.42583090      -0.34151675
Cr       2.31781000       1.47056000       1.38747000      -0.64083295      -0.72965957      -3.10922990
Cr       4.89545000       1.47786000       0.23692000      -0.56393349       0.24592153      -2.90293895
Cr       5.72610000       2.76172000       8.84498000       1.43802655       0.50371571      -0.48332482
Cr      -2.00674000       1.49218000       4.50325000       0.50661866      -2.13492264      -1.80790507
Cr       2.92886000       0.13384000       4.23409000      -0.02234806      -1.74305674       0.62954236
O       -2.73520000       1.27208000       8.40310000      -0.18987450       1.51770372      -0.97582943
O        8.49869000       1.29328000       0.57965000       0.11690576       1.31435793      -0.85629708
O        2.23999000       2.94913000       8.42941000      -0.06304654      -0.03623034      -1.17212755
O        3.60029000       0.02940000       0.72317000      -0.82219782      -0.21634283      -0.51922454
O       -0.19379000       1.57955000       7.26184000       0.08665961      -0.11184667      -0.43197073
O        6.02292000       1.41372000       1.68334000       1.56893351      -0.08598119       2.28940289
O        4.61558000       2.92828000       7.19708000       1.19350576       0.47994836      -1.39808432
O        1.06803000       2.89360000       1.55750000      -0.75943802       0.42394862       2.44909612
O       -2.26156000       2.88081000       5.77001000      -1.32824440       1.29790834      -0.06255349
O        8.24287000       2.76295000       3.06488000      -0.05168491       1.34263217       0.08399559
O        2.69503000       1.46225000       5.55674000      -0.50087464       1.55770543       1.82666603
O        3.16532000       1.59405000       2.96101000       1.54493446       0.19680951       1.96664559
Zn       5.45907000       0.08368000       5.36402000       0.40615389      -0.10689870       0.57968406
Zn       0.39252000       0.15025000       3.43683000      -1.23260588      -0.75448763      -0.46523542
Zn       0.57909000       1.26728000       5.47447000       0.77634550       0.72390818       0.18354901
Zn       5.25312000       1.60334000       3.45750000      -0.24694903      -0.18911484      -0.29844519
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.82993684 magmom=26.9533346 free_energy=-158.84347784 stress="-0.0658904974641857 0.0024152571631383527 0.019474733200400975 0.0024152571631383527 -0.07822155835567166 -0.004584427693329127 0.019474733200400975 -0.004584427693329127 -0.03917642034288259" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.42359000       0.14458000       7.49793000      -0.50421728      -0.37269032       0.39154244
Cr       7.28745000       2.85767000       1.28621000       1.15713050      -0.71909763       0.21974526
Cr       3.38027000       1.45106000       7.45716000      -0.57860914       0.38308809       0.80796446
Cr       2.28790000       1.52184000       1.43536000       1.36410042      -0.43885153      -1.41150867
Cr       4.81218000       1.41747000       0.16022000       2.63446071       1.23291714      -0.60833033
Cr      -4.01834000       2.78549000       8.80061000      -1.89882958       1.91892054      -0.16443852
Cr      -1.97406000       1.43550000       4.36914000      -0.28744359       0.79166911       0.40001536
Cr       2.88289000       0.05962000       4.23177000      -0.49516701      -1.19147611       4.15297627
O       -2.74849000       1.44154000       8.38289000       1.51793552      -0.50438054      -0.62616834
O        8.54561000       1.34738000       0.46264000      -0.83915095       0.06890295       0.48249972
O        2.22724000       0.01383000       8.28521000      -0.07664448      -0.76052426       0.82106983
O        3.61773000       0.07554000       0.83938000      -1.53678135      -1.02810483      -0.45903990
O       -0.10162000       1.66468000       7.24279000      -0.61878735      -0.11351431       0.08426536
O        6.13255000       1.29104000       1.80231000      -1.28476638       1.28794824      -0.39963956
O        4.57653000       0.00190000       7.20210000       2.03117172      -0.90848474      -1.80485719
O        1.07502000       0.01399000       1.60538000      -0.96628137       0.17934216       1.41939215
O       -2.38966000       0.14758000       5.80358000       0.34457580      -1.15908863      -0.39126039
O        8.18335000       2.88931000       3.07115000       0.43373228       0.25580993      -0.46339764
O        2.48940000       1.41377000       5.76156000       0.67871516       0.51004587      -1.38404473
O        3.25471000       1.49824000       3.11288000      -0.23177022       0.85204469      -1.80711120
Zn       5.55553000       2.92093000       5.39993000      -0.26497217       0.31054807       0.43860374
Zn       0.41301000       0.22916000       3.40103000      -1.64951332      -0.63389792       0.34995085
Zn       0.57004000       1.30011000       5.49926000       0.44198480       0.46839609      -0.49718386
Zn       5.17827000       1.61619000       3.44889000       0.62912725      -0.42952205       0.44895488
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.48068335 magmom=27.3014543 free_energy=-159.49336179 stress="-0.06484218035719824 -0.0015056747855897812 0.01714935763216949 -0.0015056747855897812 -0.06116569178313653 -0.011021475136232372 0.01714935763216949 -0.011021475136232372 -0.05868536189415355" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.36405000       0.13662000       7.54475000      -1.95088183      -0.20854915      -0.20927678
Cr       7.24210000       2.82830000       1.36378000       0.96139165       1.06410629      -1.46396745
Cr       3.35828000       1.38827000       7.46693000       1.77295094       0.32060949       0.44833005
Cr       2.31088000       1.53162000       1.39719000      -0.84080100      -0.26003658      -0.29905377
Cr       4.87419000       1.42379000       0.06189000       1.25711474       0.21358418       1.82288147
Cr      -4.00107000       2.90914000       8.75431000      -1.05766153       0.61830746      -0.18072771
Cr      -1.95584000       1.42715000       4.27657000      -0.58268875       2.78247493       2.14218290
Cr       2.82780000       2.90157000       4.42961000       0.36615207       1.15989394       0.19148874
O       -2.53575000       1.56351000       8.24453000      -0.38731465       0.23593521       0.85619358
O        8.46637000       1.45421000       0.39634000      -0.80735699      -0.77884669       0.63385421
O        2.15343000       2.88098000       8.32161000       1.03426806      -0.19496525      -0.19546797
O        3.49009000       2.94253000       0.74766000       0.21779729       1.07115865      -0.93427415
O       -0.17079000       1.64773000       7.33294000       0.76943794      -0.80094488      -2.78126839
O        6.04118000       1.37951000       1.75016000      -0.79593070      -0.35502169       0.35404416
O        4.81670000       2.86577000       7.01244000      -2.17509962       0.00454908       2.15371766
O        0.94123000       0.09989000       1.70605000       1.28033563      -0.48107215      -1.17265801
O       -2.32529000       0.18566000       5.74693000       0.98724853      -1.16710787       0.25244976
O        8.14184000       0.05800000       3.05547000       0.65298040      -1.82230986      -1.17491641
O        2.49189000       1.47299000       5.74940000       0.29980791      -0.55961977      -0.00282451
O        3.22036000       1.50303000       3.11547000      -0.54179396      -0.73115466       0.04608309
Zn       5.63013000       2.82409000       5.42789000       0.87831744       0.30679089      -1.60637990
Zn       0.36028000       0.26683000       3.41837000      -1.28056381      -0.54260390       1.18387478
Zn       0.56855000       1.35869000       5.47830000      -0.32677998       0.60669004       0.07222385
Zn       5.14421000       1.60457000       3.47565000       0.26907021      -0.48186771      -0.13650919
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.17134139 magmom=26.8571782 free_energy=-159.17924043 stress="-0.0543846404689717 -0.019954228276053997 -0.013639809079905408 -0.019954228276053997 -0.06839100391147089 0.0011259853730103812 -0.013639809079905408 0.0011259853730103812 -0.08734108030494613" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.39855000       0.11411000       7.54988000       0.72328045      -0.41284537      -1.31984013
Cr       7.23724000       2.84822000       1.36958000      -0.75779864       0.81865316      -1.88779387
Cr       3.42814000       1.34389000       7.49283000       0.37815797      -0.18658463       0.74835476
Cr       2.30314000       1.53309000       1.34706000      -0.37422626       0.31014494      -0.60444088
Cr       4.99501000       1.44791000       0.02496000      -2.88145506      -0.74462586      -1.27416177
Cr       5.80355000       0.11676000       8.70778000       0.48627671      -0.43232533       1.27042837
Cr       7.89425000       1.53242000       4.29991000      -0.07144853      -1.16456553       0.76016616
Cr       2.79858000       2.84850000       4.62387000       0.69066033       0.83415506      -3.86390958
O       -2.48194000       1.67007000       8.27960000      -1.17379259      -0.94828323      -0.33701326
O        8.33267000       1.44218000       0.43072000       0.07213096      -0.88719545       1.29119151
O        2.20848000       2.78776000       8.37873000       1.05214942       1.22660215      -0.94490812
O        3.46713000       0.03599000       0.46795000       1.30711183       0.48450336       1.29731279
O       -0.10661000       1.50070000       7.13201000      -0.02423402       0.86247148       1.24478462
O        5.84094000       1.45095000       1.67503000       1.45647542      -0.60999414       2.42318747
O        4.73656000       2.76790000       7.18280000      -0.46947679       0.55903532      -2.80842627
O        1.00568000       0.08692000       1.51096000       0.08546183       0.08575082       2.56819977
O       -2.00204000       0.02944000       5.66984000      -1.42658033       0.19266805      -0.06985287
O        8.16046000       2.91216000       2.97629000       0.48407555       1.03673372       0.77416412
O        2.63391000       1.39439000       5.76163000      -0.71071800      -0.56994849       2.08888713
O        2.99255000       1.40881000       3.14870000       0.93906813      -0.04048831       0.91609170
Zn       5.72924000       2.74867000       5.38443000       0.10082371       0.82080952       0.87068704
Zn       0.25619000       0.27118000       3.50365000       0.34921713      -0.95413963      -1.64448983
Zn       0.54488000       1.45300000       5.43515000       0.71541914       0.49289552      -0.81547026
Zn       5.12763000       1.56169000       3.51907000      -0.95057836      -0.77342716      -0.68314861
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.62155812 magmom=26.7697575 free_energy=-158.63421446 stress="-0.059481290990512005 -0.01990429756993743 -0.004317338288550316 -0.01990429756993743 -0.08165399926050401 -0.006850104649835619 -0.004317338288550316 -0.006850104649835619 -0.06236677548078725" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.40140000       0.05995000       7.47641000       0.76903192      -0.27271228       0.60664801
Cr       7.19549000       2.90746000       1.30912000      -0.40707888      -1.16045864       1.88490576
Cr       3.51967000       1.30436000       7.56223000      -0.24074527       1.12774461       0.56966322
Cr       2.27369000       1.54412000       1.29682000       0.80417050       0.22782509       0.86319832
Cr       0.93920000       1.44635000       8.80807000       0.46803805       0.91249767       0.77807441
Cr       5.76067000       0.23746000       8.73123000       0.61809477      -2.01786914       1.07302667
Cr      -1.98787000       1.56630000       4.36140000       0.21282442      -2.88707863      -1.79261975
Cr       2.81012000       2.83909000       4.61074000       0.24551762      -1.20991913       0.07010606
O       -2.69832000       1.63300000       8.28970000       1.66541901       0.56354948      -1.02234576
O        8.31834000       1.29703000       0.62626000       0.49104733       1.51677463      -0.56591098
O        2.35629000       2.87264000       8.32684000      -0.91193781      -0.75556701       0.32730458
O        3.64906000       0.16290000       0.38558000      -1.95826540      -1.30892202       1.61954678
O       -0.05974000       1.49439000       7.17700000      -0.89448410       0.77421593      -1.31481886
O        5.88079000       1.40463000       1.81095000       0.46254838       0.03425815      -0.89921704
O        4.66104000       2.80931000       7.09037000       1.89538431      -0.15148531      -0.68210389
O        1.06437000       0.09397000       1.62886000      -0.75938824       0.10924762       0.74340026
O       -1.88383000       2.91542000       5.60999000      -1.48374073       1.87889807       1.63751698
O        8.16671000       2.94535000       3.02298000      -0.72820094       0.73403342      -0.15082664
O        2.67141000       1.23916000       5.96181000      -1.51508604       1.40463612      -1.98559767
O        2.87881000       1.32879000       3.31704000       1.11483529       0.74649616      -1.73120038
Zn       5.82830000       2.72046000       5.35869000      -0.87184474       0.85397753       0.89086959
Zn       0.17731000       0.22560000       3.52512000       0.83445529      -0.63715919      -1.57246446
Zn       0.55185000       1.57423000       5.34815000       0.91472086       0.14162310       0.86744774
Zn       5.07124000       1.48016000       3.54709000      -0.72531561      -0.62460622      -0.21460293
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.82031665 magmom=26.8586682 free_energy=-158.83409768 stress="-0.060059133319491774 0.012449484058780245 0.006971452263747824 0.012449484058780245 -0.07876638491141313 -0.0029763683467175462 0.006971452263747824 -0.0029763683467175462 -0.03203953407731563" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.35099000       2.95521000       7.41591000      -1.63001200       2.21863851       2.80250822
Cr       7.13614000       2.91449000       1.36067000       1.99809229      -0.87488317       0.18954115
Cr       3.58901000       1.32600000       7.62426000      -0.57647813       1.27984155      -2.23293036
Cr       2.27624000       1.56291000       1.31532000       0.35468694       0.18540088       0.59654660
Cr       0.92639000       1.47754000       8.76993000      -0.39215935      -0.12695049       1.49117554
Cr       5.78062000       0.24078000       8.82780000       1.51906623      -2.32819817       0.15588836
Cr      -1.98862000       1.46793000       4.35834000       0.03394556       2.85624919       0.05660364
Cr       2.83991000       2.78007000       4.55314000       0.05328874       1.26366805       0.39424103
O       -2.76768000       1.64351000       8.18679000       1.63782242       0.35578087       0.61976855
O        8.46289000       1.36870000       0.70036000      -1.11463615       1.01096674      -0.86015932
O        2.32422000       2.88045000       8.34678000       0.83408565      -0.41783527      -0.38847448
O        3.58456000       0.08781000       0.58844000      -1.15553654       0.02330671      -0.35510931
O       -0.16727000       1.60175000       7.16573000       1.41526548      -1.61099218      -1.71121444
O        6.01436000       1.37410000       1.74237000      -2.28294152       1.00785233       0.53373784
O        4.90173000       2.89253000       6.99411000      -1.29101921      -0.22777599       1.67876733
O        1.00958000       0.14331000       1.79053000       0.05641966      -0.25332354      -1.33489380
O       -2.05372000       0.14303000       5.71434000      -0.85469375      -1.66715190      -0.66286489
O        7.97185000       0.11662000       3.08120000       0.68809947      -1.89201327      -0.33640993
O        2.52711000       1.33187000       5.86124000       0.52030520      -0.10553877       0.65965651
O        2.93898000       1.36037000       3.25163000       0.96013542      -0.32750554      -1.35388110
Zn       5.89671000       2.73868000       5.36135000      -1.29234319       0.41321722      -0.03564841
Zn       0.13606000       0.13829000       3.47674000      -0.07189491       0.15432150      -0.68234683
Zn       0.60956000       1.71813000       5.26862000       0.15434600      -0.81246836       1.42404506
Zn       4.97076000       1.35368000       3.57407000       0.43615568      -0.12460690      -0.64854695
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.21190802 magmom=26.8469397 free_energy=-158.22153994 stress="-0.08013189227907626 -0.010622785677337978 -0.02193771872195328 -0.010622785677337978 -0.06219285865015664 0.021299537726970682 -0.02193771872195328 0.021299537726970682 -0.06615139923030389" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.35226000       0.02786000       7.46771000      -0.37911618       0.49950237       0.45662273
Cr       7.14351000       2.88561000       1.45305000      -0.90056439       0.65546828      -3.03993393
Cr       3.62293000       1.43722000       7.54671000      -0.50908904       0.46218650       0.16872900
Cr       2.28749000       1.58427000       1.39136000      -1.07868216      -0.70775715      -1.77687548
Cr       0.89672000       1.51248000       8.81173000      -1.18487787      -0.71057483      -0.80421714
Cr       0.08036000       0.11080000       0.08036000      -1.24169429       0.18040059      -2.16772518
Cr      -1.98000000       1.47386000       4.35542000      -0.14921052       0.19191043       1.85055697
Cr       2.87312000       2.77463000       4.48902000       0.31005858       2.09583922      -0.99103226
O       -2.62295000       1.68416000       8.25425000      -0.10927907      -1.19054859       0.79320392
O        8.55642000       1.63538000       0.55373000      -0.13707303      -0.95252588       0.67356168
O        2.32112000       2.82407000       8.35839000       1.38873159       0.97441466      -0.67822216
O        3.36477000       2.95131000       0.70523000       1.64099030       1.78808229      -1.90464356
O       -0.12219000       1.50048000       6.96715000      -0.19486856       0.28954954       1.12866806
O        5.83500000       1.46892000       1.64107000       0.77633058      -0.73265471       2.22063366
O        4.97875000       0.00170000       7.27249000      -1.28541465      -0.26108112      -2.22262045
O        0.97186000       0.15867000       1.66516000       0.70437867      -0.50045816       2.87524684
O       -2.24933000       0.11742000       5.76003000       1.98827275      -0.72805792       0.10486260
O        7.80027000       2.92626000       3.15292000       1.53986688       0.57881561      -0.13969893
O        2.55987000       1.43485000       5.79341000       0.72623955      -1.29769204       0.67055433
O        3.11623000       1.39525000       3.01417000      -0.44075327      -0.37228676       2.47546077
Zn       5.87583000       2.77963000       5.35580000      -3.22755100      -0.03942455       0.29994618
Zn       0.09566000       0.04474000       3.39171000       0.04595723       0.63731604      -0.59410092
Zn       0.68230000       1.84381000       5.23239000      -0.48849300      -1.30446247       1.02654708
Zn       4.88123000       1.19945000       3.59151000       2.20584090       0.44403865      -0.42552381
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.60250638 magmom=26.8183046 free_energy=-158.61912709 stress="-0.06508483945292633 -0.0006273161316622802 -0.011982455205477933 -0.0006273161316622802 -0.07134898667596387 0.012111736507745701 -0.011982455205477933 0.012111736507745701 -0.07133951106646931" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.38673000       0.09545000       7.54452000       0.80538234      -0.99044782      -0.49418800
Cr       7.11797000       2.88269000       1.40668000      -0.42288032       0.57498406      -1.12121199
Cr       3.63491000       1.57172000       7.46174000      -1.02361844      -0.87949114       2.05912892
Cr       2.26864000       1.57539000       1.40163000       1.95536138      -0.34492505      -0.07852800
Cr       0.82982000       1.51462000       8.83358000       1.10739852       0.05087094      -0.30179199
Cr       0.13045000       2.94256000       0.07431000      -1.26084129       1.85200652      -0.89012753
Cr      -1.98316000       1.48704000       4.45154000      -0.18242435      -1.90751345       0.72639916
Cr       2.90491000       2.86486000       4.40018000      -0.45654415      -0.07569435       1.42053161
O       -2.50163000       1.55652000       8.46164000      -1.03950037      -0.38057808      -1.59449503
O        8.58920000       1.73204000       0.50738000      -1.19100224      -1.84171554       1.21473358
O        2.40427000       2.91303000       8.31766000      -0.64387659       0.44581967       0.15723678
O        3.46626000       0.14032000       0.47933000       0.15024921      -0.43764968       1.36828209
O       -0.05828000       1.42114000       7.06026000      -0.22632462       1.21672366      -0.41240766
O        5.72976000       1.46479000       1.76786000       1.20940033      -0.34269404       0.27006485
O        4.83348000       0.05782000       7.25277000       1.90361862       0.26710112      -1.96758150
O        1.06580000       0.09307000       1.81064000       0.26500695       0.09558925      -1.03508187
O       -2.07330000       2.90855000       5.77534000      -1.33301175       0.65541557      -0.20538510
O        7.85798000       2.87407000       3.16721000       0.90051605       1.30869570      -0.69878209
O        2.82560000       1.36468000       5.75093000      -1.04038028       0.63952189      -0.75672095
O        3.09513000       1.40750000       3.13021000      -0.53968681       0.02000576      -0.65826401
Zn       5.71038000       2.81445000       5.36037000       0.07129596      -0.22792896       1.16584168
Zn       0.05197000       2.94785000       3.30437000      -0.88087167       0.41956383       1.55715776
Zn       0.72987000       1.90031000       5.24123000      -0.28838117      -1.34076922       1.43224214
Zn       4.90932000       1.07319000       3.59831000       2.16111468       1.22310939      -1.15705285
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.22543469 magmom=26.7820289 free_energy=-158.23912798 stress="-0.05494558726368354 0.007019327353799819 -0.002172123469297849 0.007019327353799819 -0.08158143262927833 -0.003823413524122746 -0.002172123469297849 -0.003823413524122746 -0.07638926269495094" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.37498000       0.09951000       7.56809000       0.39577382      -0.67143349      -0.74101309
Cr       7.06976000       2.90246000       1.32336000       2.39649437       0.51852868       0.96659802
Cr       3.60772000       1.64998000       7.46224000      -0.10513856      -0.96893374       0.83946912
Cr       2.34002000       1.53707000       1.40523000       0.53009118      -0.56524634      -1.09872346
Cr       0.83246000       1.52700000       8.84201000       2.79365492       1.21014248       0.34684842
Cr       0.08748000       2.90919000       0.00935000      -1.05093081       0.78853688       0.29092178
Cr      -1.99766000       1.40220000       4.57043000      -0.17262594       0.61662488      -2.02772825
Cr       2.91209000       2.93813000       4.39437000      -0.44038073      -0.51769047       0.48056811
O       -2.61444000       1.41305000       8.42528000       0.95053554       0.71040759      -0.99296361
O        8.50225000       1.55320000       0.61517000      -1.03896819      -0.04418071      -0.67865387
O        2.33463000       0.11014000       8.31772000      -0.23626646      -0.42548224      -0.60950044
O        3.66701000       0.18368000       0.44425000      -1.92556475      -1.66322837       1.89601135
O       -0.05841000       1.56975000       7.17500000      -0.46365145       0.10479038      -1.71392645
O        5.87190000       1.40571000       1.81628000      -0.64084785       0.41325803      -0.63704820
O        4.89695000       0.13646000       7.02421000      -0.72104520       0.00943072       3.05454491
O        1.18916000       0.03027000       1.76828000      -1.60132485       0.14812062      -0.10158355
O       -2.04699000       2.87280000       5.77325000      -1.08601988       0.40043178       1.21802737
O        7.99033000       0.08043000       3.08637000      -0.85130527      -0.99625048       0.27938622
O        2.96378000       1.43480000       5.64224000      -1.16588334       0.92042300       1.44577738
O        2.91016000       1.45756000       3.17477000       1.53703358       0.05741170      -0.70652622
Zn       5.55800000       2.82700000       5.39469000       1.55595264      -0.91747957      -1.26532780
Zn      -0.01801000       2.92187000       3.29703000       1.20684242       0.26680921       0.44854290
Zn       0.75931000       1.88534000       5.30386000      -0.34724399      -0.93251188       0.61317335
Zn       5.04294000       1.01914000       3.56142000       0.48081881       1.53752133      -1.30687397
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.48670955 magmom=26.8996915 free_energy=-158.50200568 stress="-0.053110741983933965 0.0009470233058589891 -0.008833368622576271 0.0009470233058589891 -0.0662353153093769 0.0033422393639261872 -0.008833368622576271 0.0033422393639261872 -0.07474286137704701" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.34342000       0.06675000       7.53452000      -1.32156749       1.17207370       1.13658400
Cr       7.14287000       2.95085000       1.30598000       1.15996921      -0.39746776      -0.00793459
Cr       3.56615000       1.66063000       7.50898000      -0.67378826      -0.62150997       1.05519130
Cr       2.43184000       1.46431000       1.36701000      -2.29438148      -0.00504764      -1.14312932
Cr       5.01454000       1.59263000       0.00291000      -1.68622913      -0.06590727      -1.00850090
Cr       5.80705000       2.92947000       8.82106000       1.70087953      -0.02314102       2.18028202
Cr      -2.02644000       1.34522000       4.58888000      -0.18336134       2.26460222      -0.78404334
Cr       2.89504000       0.03205000       4.42434000      -0.07907671       1.68213096      -0.54910457
O       -2.71262000       1.44055000       8.23143000       1.32362514       0.66172351       0.45354813
O        8.34787000       1.35376000       0.56053000       0.52015265       1.41466929       0.16695920
O        2.20322000       0.18587000       8.25727000       1.44657516      -0.77486819      -0.41371302
O        3.63841000       2.92398000       0.69991000      -0.27836020       0.45508924      -0.79844981
O       -0.08812000       1.73591000       7.10548000       0.91803366      -1.94448893       0.33124232
O        5.94443000       1.43154000       1.67180000      -0.53019510       0.36522974       1.59726086
O        4.85410000       0.19331000       7.29898000      -1.30594383      -0.48336000      -4.04290141
O        1.06761000       2.93398000       1.58008000       0.18652948      -0.12445564       1.89163208
O       -2.21388000       2.92805000       5.88369000      -1.00361747      -1.09052414      -0.91414880
O        7.90895000       0.07884000       3.07898000       0.17672012      -1.25052246       0.56158031
O        2.88200000       1.64868000       5.74875000      -1.00186406      -1.35562177       0.14145264
O        2.96848000       1.52816000       3.13906000       1.38764941      -0.43458567       0.43441747
Zn       5.48218000       2.79174000       5.38739000       0.74764790      -0.22484097       0.97676369
Zn      -0.03571000       2.91239000       3.33609000       1.45928884       0.14974299      -0.13975477
Zn       0.77057000       1.81924000       5.38871000      -0.23074271      -0.48290634      -0.55734144
Zn       5.20636000       1.04833000       3.46352000      -0.43794330       1.11398610      -0.56789203
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.02406562 magmom=27.2214935 free_energy=-159.03416518 stress="-0.0607413273209585 -0.019449031689428083 0.017694966623494998 -0.019449031689428083 -0.06145780331061988 0.01111648873087838 0.017694966623494998 0.01111648873087838 -0.052373652162082535" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.37355000       0.08058000       7.52007000      -0.59128161      -0.28126829      -0.39884624
Cr       7.28561000       0.02379000       1.32013000      -1.72454556      -0.38991220       0.41737703
Cr       3.48555000       1.62938000       7.58299000      -0.84850704      -1.03913975      -1.58441786
Cr       2.39316000       1.38553000       1.28920000      -1.39682304       0.03761031       1.92169622
Cr       1.00803000       1.65630000       8.82189000      -1.95704639      -1.25224944       0.24005816
Cr       5.79230000       0.00680000       8.85368000       0.26043105       0.15009939      -1.20441412
Cr      -2.08002000       1.39034000       4.55352000      -0.11938568      -0.47343422       0.03114812
Cr       2.87711000       0.15125000       4.43629000       0.24842836      -0.61371064       0.55021203
O       -2.61662000       1.58289000       8.16112000       0.73350322      -0.45343441       1.05891960
O        8.34055000       1.41836000       0.51489000       1.02652435       0.96974882       1.02935068
O        2.23351000       0.11102000       8.19460000       1.12243059       0.86841054       0.84218058
O        3.58475000       2.79879000       0.77416000      -0.01229724       1.36905158      -1.52236195
O       -0.03959000       1.59813000       7.19513000      -1.10631722      -0.20745047      -0.77205455
O        5.94233000       1.53749000       1.65690000       1.48537841      -0.31858162       0.10806537
O        4.64987000       0.11981000       7.16224000       1.31589127       0.08973459      -0.47262270
O        0.95475000       2.85515000       1.65408000       1.13627177       0.15989909       0.96984329
O       -2.45986000       2.85756000       5.81820000       1.05660356       0.42038324       0.72774647
O        7.77755000       2.83715000       3.20497000       1.32200751       0.66141158      -0.74720537
O        2.64853000       1.67345000       5.84461000       0.22019713      -0.38051926      -0.88202892
O        3.24435000       1.54855000       3.18911000      -0.28046430       0.37858389      -1.44978651
Zn       5.44496000       2.73663000       5.39599000       0.16324504       0.19764184       0.10985039
Zn       0.02446000       2.91240000       3.38920000       0.46908678       0.09603110       0.38843605
Zn       0.76713000       1.72293000       5.43342000      -0.93702312      -0.30790159      -0.63056991
Zn       5.35283000       1.13715000       3.35410000      -1.58630786       0.31899592       1.26942415
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.01065763 magmom=27.162502 free_energy=-159.02393535 stress="-0.0757788464853375 -0.010116874057185097 0.02198066027977332 -0.010116874057185097 -0.07287461987287039 0.0017205907227778217 0.02198066027977332 0.0017205907227778217 -0.04679777178533649" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.44499000       0.08022000       7.48045000       0.25772465      -1.31151083       1.00190170
Cr       7.35767000       0.04230000       1.36963000       0.40638805       1.04950515      -0.50699081
Cr       3.37946000       1.54916000       7.55529000       2.18695596       0.19341504      -1.20326828
Cr       2.28640000       1.32543000       1.32690000       1.95367082       1.43876259       1.19143196
Cr       0.94450000       1.66432000       8.79573000      -0.88191355      -1.34382069       1.31746295
Cr      -4.05184000       0.05241000       8.85260000       0.65446799       0.49337022      -0.92245767
Cr       7.70682000       1.40925000       4.51741000       0.47501370      -1.44785824       0.63181198
Cr       2.89141000       0.24209000       4.45390000       0.71726287      -1.85022209      -1.27615344
O       -2.50859000       1.60651000       8.33595000      -1.33696965      -1.81415653      -0.37864706
O        8.59094000       1.65889000       0.58872000      -1.34950168      -1.15014441      -0.02894499
O        2.36239000       0.10435000       8.33808000      -0.26170558       0.26873392       0.07714506
O        3.55073000       2.89922000       0.54304000      -0.70519016       0.43998232       0.13150876
O       -0.13875000       1.41847000       7.23744000       0.24106630       1.45704759      -2.47968774
O        6.13955000       1.59377000       1.57238000      -1.09775602      -0.70955151       1.10382808
O        4.61327000       0.03675000       7.02563000       0.24468376       0.55374387       1.50338855
O        1.02862000       2.81936000       1.76947000      -0.12893311       0.29392732      -0.14557994
O       -2.43660000       2.86142000       5.79673000       0.15978991       0.53745112       0.75704527
O        7.87820000       2.79805000       3.23257000       1.31311796       1.56326994      -1.14570996
O        2.56243000       1.61165000       5.77553000       0.51256816       0.85792035       0.66201233
O        3.38453000       1.58779000       3.09078000      -0.88353652       0.14292613      -0.10605487
Zn       5.41641000       2.68657000       5.38127000       0.79298592       0.24011188      -0.78646454
Zn       0.11120000       2.92081000       3.48034000      -0.11064545       0.12438178       0.29582779
Zn       0.70274000       1.60682000       5.42430000      -1.41989355      -0.30502163      -0.15773291
Zn       5.42496000       1.24801000       3.32294000      -1.73965075       0.27773669       0.46432776
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.44233536 magmom=26.8311416 free_energy=-158.4530324 stress="-0.06540179572566636 -0.004817604782015803 -0.0024688820811933298 -0.004817604782015803 -0.07087327042838848 0.0021183928075952613 -0.0024688820811933298 0.0021183928075952613 -0.0741749163838504" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.49804000       0.01076000       7.48057000       0.52137817      -0.03681342       0.68632009
Cr       7.43246000       0.10220000       1.40120000       0.07486943      -0.13036723      -1.49686411
Cr       3.37791000       1.47722000       7.44948000       1.38475679       1.02705556       2.15153625
Cr       2.28104000       1.34872000       1.45011000       0.63558968       1.09829437      -1.69757399
Cr       0.83438000       1.60039000       8.83499000       0.65212211      -0.13138074      -0.28175544
Cr      -4.00346000       0.10569000       8.82052000      -0.93506297      -1.41556560       1.19846527
Cr       7.65694000       1.36992000       4.50594000       1.48896073       1.89499673      -0.40932021
Cr       2.95564000       0.24035000       4.41012000      -0.15026220      -1.36174390      -0.67405720
O       -2.70035000       1.39561000       8.47069000       1.43951663       1.76823499      -1.85308411
O        8.73025000       1.66878000       0.61440000      -1.69856762      -1.21496332       0.25779065
O        2.36078000       0.12228000       8.49260000      -0.38534644      -0.30132143      -1.99421767
O        3.49432000       0.11897000       0.31110000       0.20346103      -1.05666103       2.24590208
O       -0.23900000       1.49203000       7.02272000      -0.23308232       0.04785821       1.52139337
O        6.16436000       1.55864000       1.57339000      -0.99912811       0.48507199       1.77186979
O        4.68613000       0.04627000       7.24317000       0.51654897      -0.25323524      -2.23494611
O        1.09189000       2.86216000       1.73842000      -0.88536355       0.00479215       1.09676582
O       -2.31708000       2.94277000       5.81736000      -1.59762723      -1.11400540      -0.81413860
O        8.18265000       0.06865000       3.13287000      -0.47048918      -0.98096240       0.77146134
O        2.66641000       1.65300000       5.72726000      -0.75762027       0.39567781      -0.33392010
O        3.27549000       1.61068000       3.02026000       0.82830001       0.40600761       1.00426072
Zn       5.41029000       2.65384000       5.31764000       0.48567937       0.83795835       1.15470098
Zn       0.20014000       2.93855000       3.59855000       0.36145352       0.00508052      -1.20717239
Zn       0.57090000       1.47464000       5.38072000       1.06571309       0.06572001      -0.56142379
Zn       5.40953000       1.36886000       3.34589000      -1.54579965      -0.03972860      -0.30199263
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.55157289 magmom=26.8552076 free_energy=-158.5668258 stress="-0.048749528220553104 0.0058063957863490005 0.02356022495893856 0.0058063957863490005 -0.08281433497871699 -0.00902358934858326 0.02356022495893856 -0.00902358934858326 -0.0587637902449163" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.53631000       2.91634000       7.50853000      -0.57079103       1.90715771      -0.48340201
Cr       7.48684000       0.14879000       1.37315000      -3.10163963      -1.67384999       0.70858392
Cr       3.46996000       1.46901000       7.42819000      -0.38625628       0.76798026       0.55884452
Cr       2.30398000       1.43504000       1.50416000      -0.11731948       0.54465199      -1.91291710
Cr       4.83567000       1.52912000       0.00899000       2.27748856       1.04111027      -0.52370858
Cr      -4.00978000       0.07287000       8.85126000      -0.01418866      -1.17601134       0.49980499
Cr       7.70279000       1.41803000       4.47500000       1.04449014       0.85255320      -0.86020685
Cr       3.01725000       0.17192000       4.34654000      -0.72798084       0.54675053       1.39130022
O       -2.69312000       1.46161000       8.29896000       0.47570830       0.49219690       0.46956943
O        8.58840000       1.47067000       0.62887000       0.12385512       1.67761211      -0.97217025
O        2.19387000       0.06109000       8.32557000       0.78709780      -0.10955312      -0.26713858
O        3.58035000       0.16435000       0.43928000      -1.38946958      -1.36072813       1.22897629
O       -0.32191000       1.57981000       7.10889000       1.50086742      -1.71469379      -0.45894572
O        6.02679000       1.58052000       1.72105000       1.08516807       0.01172884      -1.49150036
O        4.80994000       0.01458000       7.18364000      -0.47426655      -0.42246617      -0.92140358
O        1.06477000       2.92919000       1.79421000      -0.18159574       0.05119751       0.14479801
O       -2.42211000       2.87448000       5.69572000      -0.17360441       0.40467674       1.72256233
O        8.29404000       0.15095000       3.15223000      -0.90121150      -1.41398097      -0.64661252
O        2.68984000       1.71171000       5.62940000      -0.37922735      -1.09703781       1.18725922
O        3.21657000       1.64958000       3.13035000       0.78461976      -0.23147280      -1.30055082
Zn       5.42231000       2.66969000       5.29649000       0.59683397       1.03729831       1.40695328
Zn       0.30573000       2.95386000       3.65335000      -0.28751089      -0.72439455      -2.42296275
Zn       0.49011000       1.35560000       5.32390000       1.23589821       1.14285267       2.51750177
Zn       5.32243000       1.47366000       3.38413000      -1.20696541      -0.55357837       0.42536515
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.13202482 magmom=26.8521622 free_energy=-159.14271262 stress="-0.0513437200568593 -0.02013266466458228 0.011743579987208362 -0.02013266466458228 -0.06347163218448582 -0.00345030028414705 0.011743579987208362 -0.00345030028414705 -0.04653600660629487" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.57565000       0.00751000       7.49007000       1.81604419       0.80960206      -0.19413955
Cr       7.36891000       0.11160000       1.37498000      -1.61004419      -0.50114099      -1.40445606
Cr       3.55962000       1.50333000       7.43169000      -2.22479584      -0.77295248      -0.18299723
Cr       2.30697000       1.55864000       1.45740000       0.57673645      -0.56647888      -1.34080525
Cr       4.90419000       1.49764000       0.01476000       0.52645465      -0.04284695      -0.15107227
Cr       0.00821000       2.91394000       0.06650000       0.05108440       0.94151367      -1.14015496
Cr       7.82558000       1.51706000       4.40271000      -0.47078100      -1.22905473       0.40884696
Cr       3.03329000       0.11702000       4.36995000      -0.87763604      -0.00564346       1.20692192
O       -2.62949000       1.63574000       8.23239000      -0.84953782      -1.93468796       1.51273600
O        8.46146000       1.47827000       0.44291000      -0.24513058      -0.20601369       0.81691645
O        2.12737000       2.96024000       8.08765000       1.27608200       0.24968990       0.87849420
O        3.54147000       2.95927000       0.78124000      -0.00864552       0.66299882      -1.26716479
O       -0.21514000       1.42583000       7.25330000      -0.65847502       0.65213470      -1.62864681
O        6.06502000       1.60578000       1.59429000      -0.06879128      -0.56371870       1.67596718
O        4.80712000       2.90480000       7.06950000      -0.06140080       0.87948435       1.11788663
O        1.03522000       0.05456000       1.77697000      -0.12426521       0.13521747       0.28555316
O       -2.49634000       2.87848000       5.75570000       1.20550118       0.97752876      -0.02739521
O        8.12264000       0.00109000       3.11025000       0.76513285       0.46988792       0.02823598
O        2.69015000       1.57094000       5.66354000      -0.23483740      -0.01775168       0.32052365
O        3.24766000       1.61925000       3.10243000      -0.27959634      -0.50518471      -0.48818826
Zn       5.46116000       2.74802000       5.32640000       0.77751218       0.82332515       0.12479630
Zn       0.41346000       2.93143000       3.59263000      -1.13442128      -0.60274394      -1.19490229
Zn       0.46726000       1.28675000       5.38039000       1.28179999       0.97099010       2.07621941
Zn       5.18233000       1.55077000       3.44241000       0.57201044      -0.62415473      -1.43317515
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.70792203 magmom=26.8577436 free_energy=-158.72162255 stress="-0.06359111856165216 -0.012546065807628093 0.0012779486003095222 -0.012546065807628093 -0.07337338783616834 0.005283936084258208 0.0012779486003095222 0.005283936084258208 -0.06729792360605141" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.52991000       0.09459000       7.46253000      -0.04484451      -1.74864778       2.12544886
Cr       7.16510000       0.03163000       1.33298000       2.45260443       0.07927795      -1.26085597
Cr       3.53588000       1.50441000       7.41134000      -0.89934685      -0.43571143       0.94328795
Cr       2.31719000       1.63742000       1.35761000      -0.47883074      -2.15213336       0.31683799
Cr       0.95388000       1.47426000       8.85281000      -1.44408275      -0.11570454      -0.28422270
Cr       9.82983000       2.84313000       0.06985000      -0.44711901       2.07565940      -0.95884505
Cr      -1.94219000       1.55212000       4.35392000      -0.71518366      -1.45334333       1.11715894
Cr       2.98929000       0.05861000       4.46207000      -0.40302710      -1.72087653      -1.10316717
O       -2.76201000       1.49548000       8.45435000       0.70917470      -0.16695283      -1.24746380
O        8.43684000       1.53762000       0.36741000      -0.66617373      -0.92430984       1.98262020
O        2.25046000       2.94358000       8.05859000       0.68025534       0.38693821       1.09240539
O        3.54424000       2.93059000       0.84650000       0.62012388       1.63124107      -2.02556851
O       -0.17383000       1.35998000       7.24037000      -0.14507082       1.45192512      -0.17713447
O        6.05879000       1.52775000       1.64230000      -1.54212675      -0.27746452       1.55815728
O        4.78744000       0.01263000       7.21497000       0.97131970      -0.06481535      -1.76912138
O        0.97521000       0.13645000       1.67078000       0.42001104      -0.42499498       1.38484202
O       -2.30638000       0.09379000       5.76197000      -0.45883598      -0.17151174      -1.30901753
O        8.00461000       2.90593000       3.06739000       0.77831840       1.69059266      -0.90895268
O        2.70058000       1.42224000       5.71959000      -0.85842174       1.45266874      -0.06980034
O        3.18610000       1.48677000       3.05037000      -0.36825494       0.51988280       1.18916983
Zn       5.53298000       2.87264000       5.36020000       0.79371256       0.55483293       0.52799617
Zn       0.47328000       2.87543000       3.48311000      -1.14100281      -0.02966762       0.61604564
Zn       0.50154000       1.27035000       5.52184000       1.42393801       0.27978796      -1.25674455
Zn       5.07370000       1.59157000       3.44929000       0.76286332      -0.43667299      -0.48307612
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.95064885 magmom=26.9803789 free_energy=-158.9639415 stress="-0.04453550535169563 0.00858681524957626 0.006108878417607229 0.00858681524957626 -0.06751914534615085 0.006155473424069577 0.006108878417607229 0.006155473424069577 -0.07563101320221187" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.48288000       0.09447000       7.51947000       0.19283540      -0.29096366       0.11893601
Cr       7.10258000       2.92069000       1.25953000       1.52813608       0.26127025       2.79210416
Cr       3.47962000       1.47845000       7.42922000       1.62463803       0.44990526       1.21335108
Cr       2.30631000       1.59921000       1.29547000       0.74586880      -0.71094068       0.91637857
Cr       0.97500000       1.45379000       8.82677000      -1.13958465       1.13202625       0.48300507
Cr       9.76860000       2.88792000       0.02681000       0.21600538       0.31760289       0.90784793
Cr      -1.90267000       1.53292000       4.34105000      -0.16701893       2.21640730      -1.55716690
Cr       2.91386000       2.89721000       4.49932000      -0.07276982       1.21080423      -0.63507616
O       -2.76241000       1.34324000       8.44835000       0.78475623       1.44001994      -1.58304880
O        8.34148000       1.45581000       0.59472000      -0.12249244       0.10483007      -0.99336434
O        2.36606000       0.00765000       8.28214000      -0.81680758      -0.60995681      -1.17174838
O        3.67520000       0.17731000       0.50966000      -2.32662010      -1.26761185       0.84339987
O       -0.19936000       1.56644000       7.28708000       0.05723623       0.01988501      -1.70728097
O        5.82693000       1.41044000       1.78832000       1.10966622       0.41008345      -1.32794900
O        4.87030000       0.06847000       7.14618000      -1.20896836      -0.76660003      -0.56508355
O        1.00837000       0.10905000       1.67920000       0.54895662      -0.34851569       0.04316919
O       -2.10509000       0.18360000       5.61564000      -0.89479666      -1.85590434       2.04339470
O        8.01872000       0.13263000       2.98959000       0.57397614      -1.15984739       0.19591676
O        2.62861000       1.48161000       5.73055000      -0.42718982      -0.90110177       1.22716706
O        3.01249000       1.44458000       3.20334000       0.29262781       0.11062806      -1.47275079
Zn       5.62975000       0.05501000       5.39558000       0.67046799       0.08406365      -0.77277114
Zn       0.47361000       2.81777000       3.43174000      -1.55548431       0.12478999       1.38308878
Zn       0.59436000       1.27290000       5.57680000       0.21630676       0.25152708      -1.38231510
Zn       5.01501000       1.60439000       3.45009000       0.17025497      -0.22240121       1.00079594
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.52725173 magmom=26.8770276 free_energy=-159.53719775 stress="-0.057897581992977745 0.011900186160799082 -0.006049323841188334 0.011900186160799082 -0.06237160071659436 -0.012185414608191992 -0.006049323841188334 -0.012185414608191992 -0.060633406198059035" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.44472000       0.08338000       7.55310000      -1.31452078       0.69600781      -2.38198253
Cr       7.14402000       2.87021000       1.34763000      -0.18574539       0.45791659       0.41694685
Cr       3.50430000       1.47107000       7.50581000      -0.11300827      -0.28345083       0.94345225
Cr       2.32580000       1.51179000       1.29681000      -0.27648878      -0.22854666      -0.96258760
Cr       0.90686000       1.48874000       8.82083000      -1.22142127       0.54209180      -1.27191674
Cr       9.73250000       0.00612000       0.01353000       1.51556926      -0.37189476      -0.05339006
Cr      -1.88562000       1.59498000       4.27810000      -0.27331561      -0.64237108       1.29453090
Cr       2.82950000       2.83489000       4.49289000       0.12651467       1.56020061       0.64388067
O       -2.68813000       1.47284000       8.21106000       0.38659386       1.21506776       0.63728394
O        8.31084000       1.38484000       0.62194000       0.06150339       0.27003008      -0.56108400
O        2.26008000       2.92802000       8.36230000       0.45024838      -0.12601892      -0.85533563
O        3.50848000       0.16679000       0.34368000       0.44295151      -0.94552797       3.08785430
O       -0.16554000       1.73543000       7.15725000       0.75101938      -1.91506418      -0.28970541
O        5.78433000       1.37961000       1.65031000       0.84224518       0.19371497       2.24661170
O        4.75700000       2.93803000       7.08762000      -0.14541288       0.11642561      -0.08201830
O        1.12527000       2.95274000       1.62095000      -1.17508179       0.49790556       0.90838036
O       -2.03160000       0.01965000       5.68493000      -1.37510132       0.88588134      -0.51332919
O        8.10502000       0.12573000       3.01072000       0.48593550      -0.66749544      -0.36492495
O        2.57066000       1.43658000       5.87750000       0.59301927      -0.54226013      -0.91320449
O        2.86791000       1.43488000       3.16617000       1.37276885      -0.60337618      -0.40455246
Zn       5.75177000       0.19474000       5.38092000       0.29885242      -0.37565389      -0.07836684
Zn       0.40175000       2.76873000       3.46899000      -0.74343238       0.42545932      -0.09527534
Zn       0.68776000       1.28742000       5.52982000      -0.90571511       0.11681290      -1.07712738
Zn       4.97723000       1.60361000       3.50370000       0.40202191      -0.27585431      -0.27414005
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.9450351 magmom=26.8576156 free_energy=-158.95428715 stress="-0.07318991981136766 -0.013489843016937876 -0.0005862427761122902 -0.013489843016937876 -0.06673916417317878 -2.921081196193673e-05 -0.0005862427761122902 -2.921081196193673e-05 -0.044338500897940454" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.44383000       0.11137000       7.45304000       0.84620472       0.65677620      -0.10473729
Cr       7.18205000       2.84940000       1.49134000      -0.48005421       0.54790235      -2.93181874
Cr       3.50853000       1.44215000       7.61252000      -1.95835982      -0.85701243      -1.07972495
Cr       2.31616000       1.40806000       1.28223000      -1.93285160       0.83182343       0.43374437
Cr       0.78397000       1.55345000       8.77891000       1.26775417      -1.10210018       1.52771839
Cr       5.72699000       0.06839000       8.84677000       0.96622897      -0.81037057      -0.58296414
Cr      -1.88714000       1.61872000       4.28177000      -0.42088710      -3.03867381       1.54427767
Cr       2.74979000       2.85216000       4.49533000       1.12354738      -0.73011146      -0.23597969
O       -2.63542000       1.77938000       8.10922000      -0.25341403      -2.14498833       0.72947389
O        8.40826000       1.37376000       0.50382000      -0.95156083       0.43060257       1.96718870
O        2.14510000       2.87774000       8.29869000       1.11165868       0.68199473       0.49549903
O        3.41031000       2.92071000       0.60184000       1.42670252       0.47291021      -1.35126663
O       -0.08771000       1.59951000       7.07507000      -1.36174612       0.09618160       0.17913046
O        5.89792000       1.39865000       1.71879000      -0.49784016      -0.11830663       0.95508060
O        4.64255000       2.88628000       7.16046000       1.64799485       0.86804956      -0.98192581
O        1.03074000       2.90518000       1.61135000      -0.12350271       0.12459687       1.39045520
O       -2.14049000       2.93698000       5.67455000       0.17308127       1.43695634      -0.17650603
O        8.23836000       0.00635000       3.03420000       0.12733220       1.58679748      -0.46398142
O        2.69395000       1.29950000       5.85586000      -0.45982570       0.88965138      -0.68572375
O        2.92927000       1.35183000       3.10714000       1.03695163       0.35517547       0.63735058
Zn       5.88814000       0.32082000       5.33756000      -1.95796675      -0.74512097       0.62969540
Zn       0.29127000       2.73707000       3.52844000       0.67298393       0.57719748      -1.27950094
Zn       0.74458000       1.30723000       5.39843000      -0.16802459       0.05222127       0.10004518
Zn       4.95783000       1.59271000       3.56777000       0.16559331      -0.06215257      -0.71553009
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.81656721 magmom=26.9124427 free_energy=-157.83126401 stress="-0.07651283611839857 -0.016892557174180933 -0.004702157766001026 -0.016892557174180933 -0.07647965824692678 0.008583390814386799 -0.004702157766001026 0.008583390814386799 -0.047611750015370095" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.41312000       0.15023000       7.32304000      -1.25131371      -1.92532925       2.73575192
Cr       7.17849000       2.86625000       1.50318000       0.50608062       0.69385534      -1.73984786
Cr       3.41914000       1.37243000       7.64743000       1.45911349       0.93660076      -1.37443622
Cr       2.21660000       1.34470000       1.30449000       0.71297320       1.06818053       1.03840396
Cr       0.72999000       1.55742000       8.80952000       2.28791208      -1.94905430       1.52982770
Cr      -4.03128000       0.08152000       8.80062000      -1.42389321      -0.01616327       0.55274948
Cr      -1.90399000       1.50492000       4.36574000       0.27007589       2.29423427      -1.78294546
Cr       2.74047000       2.83904000       4.46856000       1.57669301      -0.50762723      -1.09616797
O       -2.66293000       1.75070000       8.18014000       0.69583382      -1.63993254       0.01269086
O        8.43163000       1.42729000       0.61484000      -0.82084939      -0.03449041      -0.24542138
O        2.17494000       2.93097000       8.35052000       0.39353858       0.23539054       0.27368841
O        3.56339000       2.78499000       0.68468000      -1.93151075       1.68999601      -0.15386678
O       -0.20723000       1.49434000       7.13137000       1.61982937       1.91113799      -1.96060935
O        5.97629000       1.40898000       1.91741000      -0.57837723       0.03279277      -0.64155122
O        4.79263000       0.02866000       7.17984000      -0.50617181      -0.21595533      -0.90494632
O        0.88114000       2.90778000       1.72700000       1.47223715      -0.54023929      -0.13909532
O       -2.11145000       0.14350000       5.60418000       0.18531935      -1.77124502       1.04652832
O        8.25780000       0.08579000       3.04704000      -0.82155165      -0.68644613       0.54826312
O        2.82272000       1.33728000       5.69368000      -1.03152453       0.39001492       2.23887342
O        3.09905000       1.32373000       3.16988000      -1.00498416       0.36561593      -1.33693943
Zn       5.91791000       0.41056000       5.30993000      -2.86175644      -1.19718174       1.34218324
Zn       0.21481000       2.73275000       3.54519000       0.58189647       0.57413758      -1.38789370
Zn       0.78273000       1.32813000       5.24909000      -0.22335896      -0.06884738       2.08700054
Zn       4.95535000       1.58402000       3.60888000       0.69378883       0.36055525      -0.64224000
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.07473371 magmom=26.6640587 free_energy=-158.08900167 stress="-0.05066087818674529 0.0002742909079403289 -0.016050942078507706 0.0002742909079403289 -0.07941489209627094 0.007606465730298093 -0.016050942078507706 0.007606465730298093 -0.06973604874736668" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.39546000       0.10803000       7.32844000       1.64459616      -0.01897449       3.66716833
Cr       7.18238000       2.94060000       1.42165000       0.34651879       0.19843168       0.47176979
Cr       3.39424000       1.33993000       7.58547000       2.04967604       1.51480125       0.63977325
Cr       2.13433000       1.34146000       1.41365000       2.50232455       0.65385510      -1.87615910
Cr       4.85492000       1.45236000       0.09729000       0.09976156       0.61724349       0.28111963
Cr      -3.98361000       0.06996000       8.76896000      -2.15801633      -1.56182241       1.18513281
Cr      -1.90581000       1.47413000       4.39021000      -0.41066227       1.25876387      -0.08814803
Cr       2.85368000       2.80524000       4.37148000       0.49987008       1.62408917       1.04970119
O       -2.66522000       1.36260000       8.33907000       1.18991098       1.48818552      -0.91293396
O        8.33669000       1.50000000       0.67260000       0.68991288      -0.23472508      -1.08997815
O        2.22308000       0.03237000       8.51532000      -0.67038136      -0.71616662      -1.14365404
O        3.51951000       2.93299000       0.63905000      -0.78464609      -0.55150292      -0.63968856
O       -0.10368000       1.65968000       6.98423000       0.31323223      -1.16226818       0.68413232
O        5.98839000       1.44556000       1.92214000      -1.21433628       0.42920188      -0.58963413
O        4.92179000       0.15042000       7.12830000      -0.85581064      -0.39528106      -0.69130976
O        0.98151000       2.83265000       1.72052000      -1.22833068      -0.08326469       0.46215614
O       -1.93696000       0.02398000       5.63014000      -2.02846389      -0.22569599      -0.73995492
O        7.98641000       0.05294000       3.16101000       1.01624100      -1.13706720      -1.01325567
O        2.80155000       1.46493000       5.80390000      -1.27106589      -1.08988259      -1.51250783
O        3.02139000       1.35845000       3.06793000       0.60192703      -0.23017094       0.81117897
Zn       5.78318000       0.44943000       5.34403000      -0.38311131      -1.43221088       1.71753459
Zn       0.16265000       2.76330000       3.49913000      -0.37117053       0.64617049      -1.33398727
Zn       0.80766000       1.35053000       5.16658000      -0.04794770      -0.08621404       2.23763841
Zn       4.99103000       1.60168000       3.62603000       0.46997167       0.49450465      -1.57609403
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-157.24426187 magmom=26.8186748 free_energy=-157.25863233 stress="-0.07270115077065542 0.026232556769561374 -0.025851727320374093 0.026232556769561374 -0.07540614173340958 -0.0005685600252643507 -0.025851727320374093 -0.0005685600252643507 -0.1054242676663579" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.27415000       0.03773000       7.49570000       0.20555671      -0.08180689      -1.66580672
Cr       7.19866000       0.07291000       1.35591000      -0.14275232      -0.74214693      -0.29087793
Cr       3.47435000       1.38928000       7.51338000      -1.17936503       1.68892795      -0.06118723
Cr       2.17124000       1.36455000       1.44565000       0.01274151      -0.51515962      -2.90334671
Cr       4.94473000       1.35302000       0.25312000      -2.44201520       1.70409614      -4.80017926
Cr       5.81362000       2.93707000       8.78358000      -0.60747995      -1.04892502       0.48968949
Cr      -1.92091000       1.48256000       4.38930000      -0.47786316      -3.25901409       0.72707852
Cr       3.01866000       2.85104000       4.31609000      -1.30104842       0.69153726       3.06819419
O       -2.57769000       1.13806000       8.40552000      -0.08623466       2.67975919      -0.90543417
O        8.34180000       1.54430000       0.51009000       0.16492751       0.23057750       0.65100703
O        2.14694000       2.93957000       8.52351000       0.29764092      -0.37669123      -1.03580008
O        3.39642000       0.11355000       0.47210000       1.70601431      -1.89947618       2.09279994
O        0.05530000       1.68885000       7.03045000      -0.58626332      -1.85603341       0.95235042
O        5.85378000       1.55828000       1.76323000       1.45098123       0.06640163       3.43693352
O        4.89125000       0.20574000       7.10547000      -0.50194801      -1.27460946       0.22134914
O        0.93654000       2.78546000       1.67253000      -0.36706766       0.76027421       0.98437183
O       -2.05388000       2.81224000       5.68063000      -0.90631127       2.17472975       1.37222225
O        7.76509000       2.85066000       3.13334000       1.47837444       1.73884130      -0.43451286
O        2.62787000       1.41789000       5.74473000       1.28437853      -0.31338431      -0.76246859
O        2.95557000       1.37699000       3.12421000       1.31624776       0.10449578      -0.66634436
Zn       5.60425000       0.41897000       5.44829000       1.20601878      -0.75887465      -0.73908884
Zn       0.09305000       2.83068000       3.39494000      -0.22675664       0.20191531       0.12069421
Zn       0.82589000       1.37111000       5.17378000      -1.25171404       0.08045244       0.96147819
Zn       5.06197000       1.65371000       3.58153000       0.95393798       0.00411335      -0.81312197
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.01182814 magmom=26.854281 free_energy=-159.02291704 stress="-0.04841614553785405 0.0021289959207473667 -0.002552432607559867 0.0021289959207473667 -0.06784943571060253 -0.002355873835005345 -0.002552432607559867 -0.002355873835005345 -0.06875791047618313" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.15355000       2.93920000       7.55220000      -3.48781610      -0.67362790      -0.44767557
Cr       7.19695000       0.10894000       1.30553000      -0.30441188      -0.44800461       0.07590984
Cr       3.49061000       1.50965000       7.44712000      -1.68021749      -0.39928343       0.58772843
Cr       2.21936000       1.35648000       1.34127000      -0.02734862       0.50412493       0.22073852
Cr       4.92887000       1.36022000       0.18859000       0.37566860       1.25720703      -0.44839565
Cr       5.73896000       2.81880000       8.82706000       1.97785154       1.34105856      -0.54267029
Cr      -1.97381000       1.36424000       4.43401000      -0.79430211       1.75264778       1.46156475
Cr       3.08447000       2.91932000       4.39996000      -0.90883667      -1.18316466      -0.52203557
O       -2.59147000       1.33893000       8.33277000       0.55369711      -0.05477257      -0.13276201
O        8.40438000       1.57343000       0.41685000      -1.43165896      -1.00886808       1.50050497
O        2.15575000       2.88308000       8.34967000       0.96227656       0.43744660       0.03754328
O        3.55625000       2.91973000       0.61449000      -0.46123283      -0.69230066       0.52774859
O        0.04113000       1.41722000       7.27888000       0.46402044       0.29457627      -1.67554270
O        5.91346000       1.63099000       1.88314000       0.94183443      -0.51625688      -1.95280412
O        4.71337000       0.02175000       7.22116000       0.13387422       0.14461902      -1.88500116
O        0.84460000       2.86553000       1.65347000       1.47339800      -0.27667244       0.62434508
O       -2.24228000       0.00787000       5.85918000       0.32152402      -0.62390332      -0.52442103
O        7.83032000       2.94001000       3.09986000       1.39799193      -0.72832989       0.12288402
O        2.74435000       1.34467000       5.63415000      -0.44089797       1.36403173       1.72585827
O        3.09065000       1.41913000       3.12926000       0.27059471       0.25532644      -1.29958678
Zn       5.51039000       0.35556000       5.49354000       1.32032496      -0.59201684      -0.26311746
Zn       0.02263000       2.89782000       3.32962000       0.09442547      -0.08633614       1.09420648
Zn       0.78419000       1.39088000       5.21818000      -0.44053492       0.06530960       0.46567299
Zn       5.15418000       1.70433000       3.52735000      -0.31022442      -0.13281057       1.24930710
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.94738562 magmom=26.8605067 free_energy=-158.95638112 stress="-0.07156273830955655 -0.01475277721141492 0.005415159525713135 -0.01475277721141492 -0.07148173811999242 0.006624620739191852 0.005415159525713135 0.006624620739191852 -0.04608264979745734" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.22857000       2.85729000       7.53947000      -1.88791554      -0.55900046       0.28401180
Cr       7.19083000       0.10537000       1.28516000       1.71229796      -1.17842074       0.51087859
Cr       3.41295000       1.56137000       7.43555000       0.51386854      -2.09779547       2.87547039
Cr       2.25927000       1.36957000       1.28078000       0.98771788       0.27754575       1.15974417
Cr       4.93148000       1.42440000       0.09258000       1.28754736      -0.65603982       0.49861587
Cr       5.76297000       2.78739000       8.84341000       0.03904614       1.10946913      -0.74817224
Cr      -2.06200000       1.34376000       4.53559000       0.00485308       2.59261207      -0.39697624
Cr       3.06670000       2.93059000       4.44331000      -0.75848089       0.44587630      -1.95460597
O       -2.59920000       1.50838000       8.28750000       0.87633124      -1.24616989      -0.19210592
O        8.33804000       1.48606000       0.53282000       0.38342340       0.45321411      -0.30118631
O        2.26042000       2.92731000       8.27417000      -0.35230925       0.95595027       0.22738191
O        3.66454000       2.73348000       0.78915000      -1.18069543       1.48875531      -1.44290885
O        0.04922000       1.26695000       7.25150000      -0.36065735       1.18163078      -1.95854900
O        6.08593000       1.57959000       1.70350000      -2.02436217      -0.13363848       1.48714137
O        4.67174000       2.90712000       7.15029000       0.80691234       1.40727410      -0.11808406
O        0.99826000       2.88153000       1.62885000      -0.13043692      -0.36267959       1.12205831
O       -2.27221000       0.04780000       5.88858000      -0.13297697      -1.60059013       0.11169088
O        8.02209000       2.94043000       3.13853000      -1.41195268      -0.61124612      -0.58994124
O        2.85458000       1.46406000       5.71585000      -1.83275091      -0.16380657      -1.42466064
O        3.20502000       1.47719000       3.00841000       0.07631897      -0.38384298       1.33819847
Zn       5.50267000       0.28350000       5.48954000       1.15299396      -0.34474584      -0.40724880
Zn      -0.01272000       2.94364000       3.34262000       2.19893375      -0.20521487       0.44162347
Zn       0.72059000       1.40826000       5.25879000       0.15799611       0.04121013       0.34496668
Zn       5.21835000       1.73611000       3.53486000      -0.12570264      -0.41034699      -0.86734264
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.97722587 magmom=27.0696539 free_energy=-159.99221563 stress="-0.05224506289338061 -0.007148034711854411 0.015949956664103634 -0.007148034711854411 -0.06971792929684972 0.0030099477032638523 0.015949956664103634 0.0030099477032638523 -0.04737821954491973" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.39958000       2.75246000       7.51281000       1.88739170       1.76253469       0.42480849
Cr       7.25270000       0.03365000       1.32622000      -0.45826001      -0.53719040       0.40051677
Cr       3.36104000       1.49815000       7.53615000       2.54783226       1.26348573      -1.40551160
Cr       2.36124000       1.40039000       1.31273000       0.43895205      -0.59720094       0.94920879
Cr       4.98679000       1.46398000       0.00997000      -1.53439812      -0.02647325      -0.72866168
Cr       5.81090000       2.82324000       8.82408000       0.42743994       0.87979021       0.50517607
Cr       7.71656000       1.44630000       4.61596000       0.92031504      -1.84278589      -2.76465889
Cr       3.00068000       0.00095000       4.36775000      -0.51009305       0.79197480       0.26038847
O       -2.55632000       1.44327000       8.27932000      -0.05008042      -1.63074721       0.27552422
O        8.41671000       1.47385000       0.57317000      -0.38162448       0.21724829      -0.07199116
O        2.28575000       0.11835000       8.29819000      -0.06189304      -1.21539621       0.09804747
O        3.59481000       2.80978000       0.63448000      -0.51366003       0.39203578      -0.95592691
O       -0.03696000       1.36290000       7.02425000      -1.13938974      -0.28560102       1.54754811
O        5.95782000       1.49226000       1.66438000       0.47221747       0.35853672       1.47236751
O        4.77363000       0.12377000       7.18316000      -1.01418689      -0.50636920      -0.61908015
O        1.11358000       2.83568000       1.68623000      -0.82577616       0.37081603       0.48745865
O       -2.25296000       2.81650000       5.84164000      -0.87457950       1.75410733       0.71222301
O        7.91602000       2.85418000       3.13473000       0.63359000       0.57184712       0.86329476
O        2.68823000       1.56332000       5.63878000      -0.41291538      -1.10519501       1.55462218
O        3.25431000       1.46524000       3.13384000       0.13041653       0.21921640      -1.61258240
Zn       5.55421000       0.19836000       5.43875000      -0.05045334      -0.18649881       0.39416321
Zn       0.05521000       0.01558000       3.39753000       0.25369844      -0.24489357      -0.26346664
Zn       0.66356000       1.42709000       5.29207000       0.56263237       0.13547048      -0.60292223
Zn       5.27216000       1.74547000       3.52561000      -0.44717563      -0.53871207      -0.92054607
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.82373012 magmom=26.8588971 free_energy=-158.83680186 stress="-0.06005799913117794 0.01826991460865536 0.0024331801184650018 0.01826991460865536 -0.0711474925985888 -0.006428411909329492 0.0024331801184650018 -0.006428411909329492 -0.06903555382350515" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.50210000       2.73599000       7.49363000      -0.14533658       1.66199005       0.71892276
Cr       7.30269000       2.87336000       1.41729000      -1.42029343       0.78499732      -0.51201143
Cr       3.44205000       1.49047000       7.56811000       0.36017537       1.50023819      -0.87845831
Cr       2.48747000       1.40807000       1.41021000      -2.38144860      -0.26532128      -2.53350232
Cr       0.91536000       1.50032000       8.74618000      -1.53473268       0.21178184       0.68798013
Cr      -3.98518000       2.91307000       8.83158000      -0.80560204      -0.71626635       1.20887251
Cr       7.68067000       1.47550000       4.54906000       1.14438941      -1.72744256      -0.09310405
Cr       2.89544000       0.06541000       4.30347000      -0.30029113      -0.84968998       2.12668044
O       -2.59967000       1.15281000       8.35701000       0.36484405       2.50741014      -0.33019772
O        8.55354000       1.53102000       0.54566000      -1.06029305      -0.43794816       0.62269249
O        2.25305000       0.08242000       8.38941000       0.94615658      -0.69873874      -0.49394375
O        3.50844000       0.02104000       0.28542000       1.40728322      -1.39005791       2.89057415
O       -0.30127000       1.40011000       7.10882000       2.00974806      -1.63162561      -1.58536170
O        5.84300000       1.46541000       1.72961000       1.32574472       0.11414060      -1.01334353
O        4.74735000       0.17652000       7.24633000       0.20929307      -1.49973069      -1.91132161
O        1.09993000       2.83397000       1.73123000       0.49435616       0.15607849       0.59453887
O       -2.33869000       2.87498000       5.84973000      -0.85600621       0.71129181      -0.66388998
O        7.81841000       2.86826000       3.26115000       1.38804728       1.04248413      -0.86091597
O        2.50685000       1.49008000       5.73282000       0.98172570       0.28835140       0.17413814
O        3.25193000       1.50085000       3.08254000       0.97187431       0.66755465       0.36660376
Zn       5.60511000       0.10117000       5.37850000      -1.09396330       0.23214520       1.23981018
Zn       0.15995000       0.03704000       3.46410000      -0.47678750      -0.33094130      -0.64435354
Zn       0.61647000       1.45488000       5.29349000      -0.36037145       0.12978700       0.80049003
Zn       5.30831000       1.72808000       3.49524000      -1.16851198      -0.46048824       0.08910044
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.96335345 magmom=26.8556953 free_energy=-158.97440131 stress="-0.06432605971902096 -0.005013303899035399 0.015449846576615333 -0.005013303899035399 -0.07478143941469753 -0.004762625400306928 0.015449846576615333 -0.004762625400306928 -0.04735420239256558" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.58568000       2.81327000       7.50047000       1.15808263      -0.23941185      -0.26135154
Cr       7.26642000       2.79041000       1.48699000       0.13314405       2.30200660      -2.44622806
Cr       3.56673000       1.55756000       7.52745000      -1.28855218      -1.98156462       0.47697799
Cr       2.48963000       1.39551000       1.39787000      -0.86047043       0.21133883      -0.62286636
Cr       0.81838000       1.53333000       8.66154000       2.26005237      -1.61646311       0.83286133
Cr       0.08417000       0.01293000       0.06515000      -1.66166109      -1.01397298       0.25072541
Cr       7.71426000       1.42879000       4.43457000       0.32040477       2.78901694       1.68973121
Cr       2.77235000       0.09769000       4.36645000       1.06974610      -0.19449687       1.25388923
O       -2.61965000       1.28598000       8.39934000       0.71100649       1.13089444      -0.35504483
O        8.54084000       1.52648000       0.59248000      -0.20968056      -0.16381641       0.09242117
O        2.32523000       2.86011000       8.41696000       0.31134628       1.04064214      -1.02641045
O        3.67181000       2.93871000       0.38073000      -1.36271563      -0.04272884       0.92045994
O       -0.29992000       1.23866000       7.05517000       0.22728100       1.20271916      -0.64154142
O        5.99588000       1.44960000       1.57523000      -1.34717901      -1.15222157       1.60032941
O        4.74911000       2.92510000       7.08624000       0.84737547       1.35714378       0.55666682
O        1.15482000       2.87096000       1.76407000       0.12483334       0.09610766       0.55205850
O       -2.47042000       0.13040000       5.80812000       1.10740793      -1.66968784       0.59438958
O        7.98224000       0.03387000       3.25335000       1.33718876      -1.60076988      -1.75533249
O        2.57296000       1.44399000       5.84134000      -0.37142577       0.82910656      -0.82493448
O        3.32073000       1.63804000       3.10184000      -0.23753470      -0.71008899       0.11700390
Zn       5.58335000       0.01028000       5.35809000      -1.32806403       0.33702025       0.02686513
Zn       0.25336000       0.04188000       3.51260000      -0.69459760      -0.24943191      -1.09981678
Zn       0.55276000       1.49244000       5.31847000       0.60411024       0.01249417       1.00972079
Zn       5.29114000       1.67885000       3.47192000      -0.85009843      -0.67383568      -0.94057401
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.85657188 magmom=26.8962046 free_energy=-158.87013342 stress="-0.05866503841072651 -0.009020665513633239 0.017798553723597066 -0.009020665513633239 -0.06690557060836123 -0.0020448829719934957 0.017798553723597066 -0.0020448829719934957 -0.04166250730001915" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.60197000       2.91925000       7.47588000       1.67917739       0.52702144      -0.14740036
Cr       7.20545000       2.81592000       1.43489000       1.48931006      -0.29518874      -2.04069287
Cr       3.62686000       1.53054000       7.48630000      -0.52246491      -2.14405727       0.63218912
Cr       2.43000000       1.40251000       1.33916000       1.36829439       1.11755906       1.56320409
Cr       0.81850000       1.48150000       8.62966000       1.72764045      -1.10475193       1.25192655
Cr       0.00634000       0.01628000       0.18999000       0.35826956       0.00108989      -0.96913892
Cr       7.78979000       1.49677000       4.38230000       0.49341045       0.20304886      -0.07037735
Cr       2.71725000       0.11847000       4.52216000       1.61955145      -0.27605711      -1.17397956
O       -2.62278000       1.67530000       8.42861000      -0.98404114      -2.48184806       0.21657533
O        8.55398000       1.45178000       0.60734000      -0.71415461      -0.15749536      -0.13565244
O        2.43776000       2.80784000       8.26896000      -0.51620350       1.25499076       0.27248476
O        3.69908000       2.84531000       0.70850000      -1.17093771       0.95925030      -1.01394637
O       -0.23784000       1.25732000       7.00299000      -0.72014754       1.08212359       1.13578156
O        6.00713000       1.28546000       1.59959000      -1.16261090       1.14141876       0.88252724
O        4.89445000       2.89361000       7.13489000       0.21813357       1.12750385       0.60529410
O        1.22242000       2.93374000       1.76665000      -1.07157205      -0.17960227       0.65227830
O       -2.37486000       0.07353000       5.75580000      -0.31887807      -0.52716189      -1.00769490
O        8.32665000       2.93857000       3.01443000      -1.41277585       0.15959549       0.92938319
O        2.68305000       1.55392000       5.78002000      -0.64026287       0.51030473       1.13760477
O        3.24840000       1.64241000       3.22792000      -0.61450015      -0.89223859      -0.93580196
Zn       5.48794000       2.89261000       5.32792000       0.59652016       0.44373363       0.10709937
Zn       0.33088000       0.03432000       3.52605000      -0.12484475      -0.01437448      -0.85035468
Zn       0.50969000       1.53850000       5.37302000       1.26436509       0.07192268      -0.51736754
Zn       5.23508000       1.58417000       3.41321000      -0.84127854      -0.52678734      -0.52394144
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.52725979 magmom=26.8224465 free_energy=-158.53941704 stress="-0.04317274784939866 0.003886283958438348 -0.0010489047201056251 0.003886283958438348 -0.0651935207916373 -0.00039541416456549515 -0.0010489047201056251 -0.00039541416456549515 -0.05883400419545056" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.55080000       0.07295000       7.43300000      -0.94904215      -0.66379966       1.20960549
Cr       7.21326000       2.84764000       1.29565000       0.10754824      -0.33969281       0.19645027
Cr       3.65074000       1.40447000       7.47493000      -0.09384883       1.55060835       1.25788025
Cr       2.41405000       1.47015000       1.37285000      -0.39796712       0.21074824       0.63189793
Cr       0.91964000       1.36793000       8.69407000      -0.01343239       0.30848441       1.94749813
Cr      -0.04210000       0.00623000       0.25916000       1.51940274       0.01035768      -0.92484035
Cr      -1.96115000       1.57818000       4.32819000       0.10970205      -3.05469489      -1.55148770
Cr       2.77343000       0.13663000       4.61814000       0.84767005       0.03099890      -1.92733671
O       -2.75449000       1.66139000       8.47450000       1.09706189      -1.21275772      -0.78553058
O        8.49455000       1.40967000       0.55763000      -1.05491259       0.52892539       0.50225152
O        2.38824000       2.92857000       8.16937000       0.35263549      -0.31467698       0.53953749
O        3.60466000       2.90001000       0.77917000      -0.16942883       0.44659248      -1.33447673
O       -0.28032000       1.50618000       7.23409000      -0.05868344       0.49084375      -2.38606604
O        5.86671000       1.26461000       1.64991000       1.36717669       0.72535869      -0.57438969
O        5.02707000       0.08700000       7.34967000      -0.79713003      -1.36955600      -2.68915058
O        1.13965000       0.01892000       1.78659000      -0.02278250      -0.16228738       0.50409574
O       -2.25551000       2.89562000       5.57024000      -0.77847987       2.18714652       1.83208058
O        8.31895000       2.88685000       2.94203000      -0.86744778       1.00761989       0.26310215
O        2.70130000       1.67981000       5.84692000      -0.66627360      -1.46860604       0.77132897
O        2.98739000       1.48794000       3.23523000       1.04788776       0.88764913       0.10699173
Zn       5.41125000       2.84179000       5.29252000       1.02737367       0.34108213       0.85830840
Zn       0.39918000       0.02760000       3.51396000      -0.83387212       0.21741992      -0.14318694
Zn       0.52088000       1.58452000       5.39708000       0.51120881      -0.21455076       0.91455351
Zn       5.14859000       1.46482000       3.35087000      -1.28436611      -0.14321325       0.78088316
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.58038665 magmom=26.8578851 free_energy=-158.59377063 stress="-0.05512333093207997 0.01743035689539379 -0.0037442359363630035 0.01743035689539379 -0.07082058199884575 0.0004618618074894331 -0.0037442359363630035 0.0004618618074894331 -0.06723883877809235" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.54918000       0.14983000       7.44141000      -0.12670103       0.30008082       0.55942587
Cr       7.23591000       2.85914000       1.19906000      -0.95622002       1.15964715       1.77869253
Cr       3.67769000       1.36495000       7.50972000      -1.10645020       1.60526462       0.07459401
Cr       2.37402000       1.54801000       1.43951000      -0.22645514      -0.44387984      -1.76687051
Cr       0.98513000       1.28714000       8.84109000      -3.25486359       2.24225726      -2.41607282
Cr      -0.00929000       2.95313000       0.23925000       0.40203016      -0.19959863      -1.92136264
Cr      -1.85262000       1.53359000       4.23218000      -1.17918787      -0.11469653       1.09296401
Cr       2.87611000       0.14222000       4.61714000      -0.42453928      -1.87715621       0.34282077
O       -2.70512000       1.44120000       8.43117000       0.43170092       1.19676092      -0.05814862
O        8.33175000       1.44151000       0.55764000       1.66736864      -0.74258982      -0.17841723
O        2.29538000       0.02772000       8.23340000       1.28147136      -1.59677139      -0.31481621
O        3.54222000       0.08034000       0.57425000      -0.40166426      -0.42376394       0.55981426
O       -0.25471000       1.75646000       7.19838000       0.80822094      -1.95306477      -0.74057204
O        5.96523000       1.40463000       1.55850000       0.30968688      -0.23535734       2.92061802
O        4.97596000       2.95500000       7.22243000      -0.44612155      -1.05807289      -0.42267795
O        1.08996000       0.03409000       1.79431000       0.49937071       0.20522111       0.52391519
O       -2.23296000       0.08098000       5.56202000      -0.48320344      -0.27677395       0.61380818
O        8.03632000       0.02810000       2.96356000       0.80959537       0.08758916      -0.74702027
O        2.61958000       1.56258000       5.95010000      -0.13513348       0.32204934      -1.02101172
O        2.90468000       1.48873000       3.26912000       1.35875500       1.34651790      -0.33003412
Zn       5.38755000       2.81539000       5.29029000       1.76138013       0.20343077       0.18991858
Zn       0.42206000       0.03314000       3.51968000      -1.18931431       0.25494204       0.62123985
Zn       0.55556000       1.61529000       5.44177000       0.43299112      -0.17947525       0.54513533
Zn       5.02363000       1.34858000       3.33682000       0.16728295       0.17743950       0.09405751
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.58926823 magmom=27.0369549 free_energy=-158.6009487 stress="-0.07059255388680305 0.0016667099652637749 0.007950488238705923 0.0016667099652637749 -0.0797401766455735 -0.004830999847030099 0.007950488238705923 -0.004830999847030099 -0.06510494402790377" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.53257000       0.22556000       7.45675000       1.58710995      -1.29568265      -0.49940603
Cr       7.22553000       2.92659000       1.21905000       0.40181717       0.20796214       1.14115665
Cr       3.63956000       1.40152000       7.52550000      -2.76913318      -1.93753428       0.14092160
Cr       2.32080000       1.59478000       1.42829000       0.88993575      -0.32211157      -1.16943825
Cr       4.95240000       1.32959000       0.03154000       0.30784414       1.75938943      -0.96123176
Cr       0.05637000       2.92694000       0.09077000      -0.40138462      -0.50615618      -0.75383989
Cr      -1.82196000       1.48097000       4.19142000      -1.26788639       2.48056477       1.81095735
Cr       2.94515000       0.06223000       4.61969000      -0.77145885       0.22042518      -0.25782723
O       -2.66305000       1.43045000       8.44027000      -0.49311561       1.92240472      -0.28355383
O        8.52566000       1.39184000       0.51909000      -0.32594094       0.18250891       0.17906886
O        2.32987000       2.82301000       8.31395000       0.58472356      -0.39960559      -0.88333617
O        3.44486000       0.18385000       0.44110000      -0.68197783      -0.97081296       1.73989075
O       -0.17035000       1.67809000       7.13914000      -1.06327847      -0.16247083       0.88596872
O        6.05981000       1.47776000       1.76837000      -1.43937856      -0.73738242      -0.54687071
O        4.83887000       2.70003000       7.11450000       1.57772168       2.35341402       0.14841831
O        1.11071000       0.08508000       1.76556000      -0.91797326       0.33023605       0.96745561
O       -2.25408000       0.22303000       5.64554000      -0.60398046      -1.20218592      -0.15985074
O        7.86757000       0.10625000       2.96270000       1.76712556      -1.76739121       0.22307911
O        2.58622000       1.46444000       5.84855000       0.39378452       0.88533748       1.08566590
O        3.05728000       1.68119000       3.26706000      -0.43675772      -1.44057636      -1.64220685
Zn       5.44618000       2.80104000       5.28285000       1.84736458       0.15096138      -0.06372485
Zn       0.38239000       0.05372000       3.57394000      -0.50364628       0.19929422      -0.46919854
Zn       0.61623000       1.63320000       5.48716000       0.48518670      -0.28183014      -0.73663687
Zn       4.91111000       1.24096000       3.34667000       1.83329857       0.33124183       0.10453885
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.30828417 magmom=26.9496861 free_energy=-158.32213047 stress="-0.07906264440230684 0.021084556503597182 -0.001090712183234474 0.021084556503597182 -0.0847611492372115 0.01088223282854684 -0.001090712183234474 0.01088223282854684 -0.06479773902715034" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.44540000       0.23252000       7.43756000      -1.73449564      -2.47799674       0.97657301
Cr       7.23619000       0.06251000       1.33604000       0.24934172      -1.50751862      -0.14317423
Cr       3.48937000       1.35628000       7.52146000       2.98066495      -1.47800373       1.17117661
Cr       2.28117000       1.63012000       1.36127000      -1.38749004       0.24146327      -0.00828315
Cr       4.84002000       1.48416000       0.02746000       1.34895875      -0.23774018       1.90753349
Cr      -3.96087000       2.89508000       8.73297000      -2.05264172       2.05322341       2.47393728
Cr      -1.88801000       1.52721000       4.25855000      -1.13904810      -1.20401306       2.70688624
Cr       2.95542000       2.93262000       4.59599000      -0.21188621       1.22913814      -1.69081176
O       -2.69782000       1.64901000       8.39689000       2.18991278      -2.43419106      -1.73768444
O        8.76188000       1.35484000       0.46453000      -2.21827576       0.54853328       0.23880551
O        2.37794000       2.60845000       8.32402000      -0.52388570       2.32658109       0.14135777
O        3.34697000       0.16673000       0.56479000       0.55764969       0.29021968      -0.32591725
O       -0.22270000       1.55537000       7.28528000       0.98468146       2.29186271      -2.91082355
O        5.91213000       1.41314000       1.78023000       0.32776088       0.45143209      -0.72787476
O        4.86190000       2.76948000       7.14299000      -0.89798852       0.24124962      -1.51276811
O        1.01440000       0.17873000       1.80052000      -0.06726342      -0.49190089      -0.13907151
O       -2.29149000       0.17826000       5.68343000       0.19300087      -0.77530231      -0.01304997
O        7.98610000       2.90987000       3.07882000       1.15575251       2.15882756      -1.54512828
O        2.71538000       1.48832000       5.84249000      -1.16720219      -0.66526077      -0.32344363
O        3.10235000       1.67958000       3.04563000      -0.26433161      -0.81557793       1.58163613
Zn       5.60264000       2.79043000       5.25419000       0.41614676      -0.00750243       0.56728047
Zn       0.30843000       0.09056000       3.63237000      -0.12138641       0.12573950      -1.20585686
Zn       0.70719000       1.63633000       5.48780000      -0.25481074      -0.32895647       0.45033238
Zn       4.88024000       1.13668000       3.38827000       1.63683569       0.46569384       0.06836862
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.13964851 magmom=26.8680113 free_energy=-159.1528181 stress="-0.0709587544307275 0.02302921400861325 -0.0042644368363011385 0.02302921400861325 -0.06240265527035208 -0.0005398405948328765 -0.0042644368363011385 -0.0005398405948328765 -0.03961622206065336" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.42185000       0.12761000       7.45144000       1.13108665       0.54736085       0.25666165
Cr       7.25611000       0.08617000       1.45455000       0.16823373      -1.44819520      -1.91656074
Cr       3.46476000       1.24812000       7.56348000       0.50469625       1.71104008      -0.05035423
Cr       2.17002000       1.67065000       1.30877000       0.21825375      -0.59840843       0.74591720
Cr       4.78737000       1.64237000       0.08709000       0.43192079      -0.41810783      -1.44995501
Cr       5.84982000       2.94694000       8.63991000      -0.24906300       0.06778760       1.57656076
Cr      -2.02134000       1.53658000       4.44404000       1.04621727      -0.88170448      -1.56587914
Cr       2.93043000       2.89670000       4.49142000      -0.41514011       0.60110930      -0.87030330
O       -2.50904000       1.58155000       8.13138000      -1.59187705       0.76406350       0.99650008
O        8.60000000       1.37725000       0.43546000      -1.02666523      -0.01943057       0.42480168
O        2.32896000       2.73228000       8.35889000       0.51446840       0.68919492      -0.24140077
O        3.40361000       0.19137000       0.63277000      -0.25676273       0.25919470      -0.86905101
O       -0.12929000       1.72053000       7.12426000      -0.19145048      -1.01820656       0.29099913
O        5.84590000       1.39534000       1.58504000       1.08651603       0.36211522       3.48667351
O        4.79194000       2.92348000       7.00711000       0.02809559      -1.31077064      -0.59170025
O        0.93520000       0.19202000       1.73593000       0.07952900      -0.24795781      -0.65350875
O       -2.21908000       0.00971000       5.69663000      -0.05288331       0.77005525       0.84288680
O        8.25486000       0.05639000       3.09446000      -1.17763328       0.02675893       0.56243447
O        2.76740000       1.42531000       5.77428000      -0.66529091      -0.26336916       0.27728137
O        3.01655000       1.51513000       3.06536000       0.39358486      -0.54613403       0.64527577
Zn       5.77127000       2.77588000       5.24015000      -1.66229376       0.00895207       0.77794166
Zn       0.23445000       0.13511000       3.64665000       0.75814207       0.00787622      -1.00197578
Zn       0.78650000       1.62445000       5.48617000       0.08242826      -0.17983217      -0.37884749
Zn       4.93662000       1.05942000       3.44290000       0.84588719       1.11660823      -1.29439759
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.72994874 magmom=26.8389744 free_energy=-158.74242535 stress="-0.0672705230377058 0.011594667584603917 -0.0055153264598179815 0.011594667584603917 -0.07718149184342411 0.0015621322377992848 -0.0055153264598179815 0.0015621322377992848 -0.051601146232379234" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.36907000       0.06361000       7.47482000       0.02976272       1.88223589       1.33238601
Cr       7.27166000       0.03322000       1.47416000      -0.83919567      -0.48510318      -1.85816381
Cr       3.48919000       1.24872000       7.56552000      -0.59545216       2.27171455      -2.13524564
Cr       2.08028000       1.66430000       1.31863000       2.03631622      -1.07686688      -0.48627874
Cr       4.79847000       1.75038000       0.09573000       2.16721033      -1.16631349      -0.05757792
Cr       5.77234000       0.04555000       8.65217000      -0.32549122      -0.33797549      -0.44081921
Cr      -2.07537000       1.48870000       4.54074000       1.65112948       0.47940913      -1.87514634
Cr       2.88198000       2.88397000       4.36722000      -0.01389209      -1.68458346       1.97168769
O       -2.61320000       1.58694000       8.08495000       0.13394732       0.43109296       0.89753146
O        8.35718000       1.39226000       0.46071000       0.72781407       0.17547345       1.22333904
O        2.30229000       2.93806000       8.39299000      -0.39411855      -0.94522218       0.38098558
O        3.48757000       0.25050000       0.50925000      -1.18664260       0.01033801       0.77815298
O       -0.05897000       1.72038000       7.12911000       0.08941795      -1.30893730       0.13715243
O        5.93007000       1.47164000       1.80333000       0.15493838       0.25902925       0.05223834
O        4.72248000       2.84400000       6.93038000       0.31788688      -0.68975208       0.66488516
O        0.89361000       0.16328000       1.50695000      -0.61227390       0.41959227       1.95063976
O       -2.08543000       2.95729000       5.77870000      -1.10204675       0.20683790      -0.58192255
O        8.18903000       0.18357000       3.14632000      -0.39692804      -1.21036966       0.37179713
O        2.75499000       1.33067000       5.71454000      -0.14966977       0.60327139       0.60652267
O        2.94659000       1.34023000       3.16894000       0.44203456       1.39484839      -2.88548714
Zn       5.83377000       2.75928000       5.25038000      -1.96200859       0.10782492       1.21787641
Zn       0.21325000       0.17146000       3.62529000       0.20334450      -0.21914709      -0.93999798
Zn       0.84931000       1.60648000       5.45347000      -0.45882915      -0.03108440      -0.05773801
Zn       5.02820000       1.04651000       3.45209000       0.08274606       0.91368711      -0.26681729
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.19047259 magmom=26.7157061 free_energy=-158.20534688 stress="-0.062342935830711134 -0.022522351026431856 -0.016377959732615268 -0.022522351026431856 -0.07234437636602419 0.011736566977622447 -0.016377959732615268 0.011736566977622447 -0.07343966388752339" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.31444000       0.10016000       7.53977000      -1.25205580      -0.21967531       0.07550824
Cr       7.24301000       2.92307000       1.41057000       0.77438985       1.97783010       0.31783208
Cr       3.47843000       1.37239000       7.44850000      -1.13791400      -1.22370388       2.03157622
Cr       2.07816000       1.59497000       1.32478000      -0.47280689       0.60911778      -2.66479407
Cr       4.92301000       1.78479000       0.10111000      -0.28233359      -2.25637157       1.70287612
Cr       5.68227000       0.08611000       8.66825000       0.55116201       0.04667668       1.63391952
Cr      -2.01535000       1.45963000       4.52722000       0.60416109       1.63586810      -0.80056367
Cr       2.83598000       2.80887000       4.30910000       0.93602455       0.45408111      -0.27391255
O       -2.81006000       1.67995000       8.26355000       1.62755555      -0.56261547      -0.64690408
O        8.32643000       1.43160000       0.59395000       0.61081087       0.19643768      -1.04688973
O        2.21245000       0.04725000       8.48162000       1.04559987       0.74086546      -1.13133256
O        3.47090000       0.27875000       0.48104000      -0.35733730      -0.40086434       1.58527070
O       -0.01533000       1.51563000       7.28349000      -0.08124127       1.18408734      -2.25150591
O        6.07134000       1.59996000       1.94658000      -1.65122820      -1.61998024      -1.35525161
O        4.72267000       2.68021000       7.09276000       0.64946515       1.89679774      -2.18677970
O        0.77875000       0.17278000       1.51939000       0.61907900      -0.30848592       2.36730195
O       -2.06123000       0.04660000       5.78559000      -0.77487227      -1.02927773       0.77764683
O        7.93218000       0.05351000       3.23992000       1.36813594      -0.96133897      -0.75794541
O        2.77365000       1.33002000       5.70999000      -0.41162289       0.08040874      -1.14779774
O        2.90843000       1.36783000       2.91937000       1.56830320      -0.24576138       2.60133264
Zn       5.79017000       2.74134000       5.30691000      -1.02089771      -0.02450673       0.94180911
Zn       0.21371000       0.19474000       3.56778000      -0.72828482      -0.39562948      -1.09307173
Zn       0.87698000       1.58645000       5.39920000      -1.53560276      -0.10904230       0.80654874
Zn       5.12094000       1.08150000       3.46521000      -0.64848957       0.53508259       0.51512662
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.24303209 magmom=26.8995321 free_energy=-158.25468242 stress="-0.03914412018363163 0.002296509543475171 0.004356711051316322 0.002296509543475171 -0.06880508792779409 0.002078859157448517 0.004356711051316322 0.002078859157448517 -0.08469112942257709" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.31360000       0.14152000       7.61295000      -0.40619877      -0.96175789      -0.77588077
Cr       7.24323000       2.95207000       1.36090000       0.44515508       0.46101948       0.42848377
Cr       3.41570000       1.47637000       7.37755000       0.58308685       0.09738190       0.47967242
Cr       2.06831000       1.53053000       1.24556000       1.46731960       1.14829258       3.06321736
Cr       5.05594000       1.68279000       0.17254000      -3.41124654      -0.43431833      -2.42139926
Cr       5.62661000       0.11914000       8.78399000       1.52521299      -0.37505541       0.64683652
Cr      -1.89637000       1.47491000       4.48075000      -0.58086324      -2.79148210       2.01004743
Cr       2.84245000       2.74699000       4.22678000       0.69100664       3.00535052       0.45450323
O       -2.81768000       1.70137000       8.39974000       0.60820180      -0.54877148      -1.53285757
O        8.43543000       1.53191000       0.53589000      -0.97392814       0.01904346      -0.12288149
O        2.22028000       0.20824000       8.42736000       0.49163017      -1.07555780      -0.66605089
O        3.41989000       0.20226000       0.68624000       0.09625060      -0.68222612      -1.07127011
O        0.01723000       1.50667000       7.19347000      -0.24788905       1.13290666       0.33961514
O        5.99083000       1.47922000       1.73172000       0.57866731      -0.06813953       2.52630565
O        4.79296000       2.83927000       7.04566000      -0.67319728       0.49905224       0.43022730
O        0.79095000       0.13355000       1.82581000       1.20868098      -0.44710844      -3.72501822
O       -2.13322000       2.91285000       5.84560000      -0.29555786       0.44159298      -0.27610826
O        7.85478000       2.75993000       3.20370000       1.07280783       2.97944698      -1.66684087
O        2.80261000       1.35598000       5.52977000      -0.68204950      -0.72382906       1.16506341
O        3.07665000       1.41429000       2.99232000       0.27261654      -1.73742683      -1.42991952
Zn       5.67959000       2.71431000       5.41469000       0.64850175       0.05034418      -0.57559380
Zn       0.18039000       0.19865000       3.46829000      -1.09921427      -0.40374413       2.41439611
Zn       0.81713000       1.55920000       5.36146000      -0.85522751      -0.09727008       0.54992809
Zn       5.18599000       1.15588000       3.52449000      -0.46376598       0.51225621      -0.24447565
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.87899633 magmom=27.0989901 free_energy=-158.88991281 stress="-0.05769851741678842 0.0029633092995885514 0.004742184638923425 0.0029633092995885514 -0.06736400967211019 -0.006843750244292667 0.004742184638923425 -0.006843750244292667 -0.04919915479146156" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.33620000       0.12761000       7.62703000      -1.04281271       0.14130616      -0.68483226
Cr       7.27381000       0.06192000       1.33352000      -1.06868029      -0.80406540      -1.16460348
Cr       3.38048000       1.57676000       7.32928000       0.85390665       1.35016767       0.91493865
Cr       2.14407000       1.51776000       1.29970000       2.92967502      -0.59081968       0.22931201
Cr       5.01122000       1.52338000       0.12805000      -1.50160485       0.43913621      -0.56293492
Cr       9.72525000       0.13181000       0.09419000       0.67505417       0.33020558      -3.59873319
Cr      -1.81520000       1.38014000       4.50636000      -1.95535319       0.60618543       0.17174538
Cr       2.90138000       2.80482000       4.15834000       0.06098766      -0.91664951       1.64403638
O       -2.74508000       1.60974000       8.32162000       0.34089468      -0.12504817      -0.08175042
O        8.43893000       1.65191000       0.38040000      -0.70757881      -0.69573214       1.28407555
O        2.33197000       0.22022000       8.23351000      -0.28488123      -0.91363139       0.20779892
O        3.39225000       2.95198000       0.69287000       0.18411999       0.12977207      -0.98824758
O       -0.04624000       1.71293000       7.21276000      -0.07704261      -1.12546107      -0.37202106
O        5.93146000       1.30794000       1.80689000       0.61781926       1.31063648       0.43682723
O        4.70273000       0.23708000       7.13533000       0.75308455      -1.28388337      -0.52939006
O        0.97172000       0.01956000       1.59685000      -1.33046781       0.40629049       3.07131381
O       -2.19267000       2.86888000       5.84930000       0.01278723       0.25333394      -0.40472373
O        7.98997000       2.91340000       3.04914000       1.36339753      -0.18546310       1.73532951
O        2.76535000       1.31893000       5.51366000      -1.26515769       0.45638773       0.45722775
O        3.26107000       1.26658000       2.99305000      -0.53301268       1.35380320      -1.59825914
Zn       5.59181000       2.68308000       5.49082000       0.77281486       0.40554615       0.18897408
Zn       0.10661000       0.17760000       3.44815000       0.78880067      -0.78557757      -0.69769857
Zn       0.69963000       1.52862000       5.33549000       0.53448207       0.17440899       0.73107787
Zn       5.23166000       1.26195000       3.59274000      -0.12123248       0.06915130      -0.38946271
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.91261222 magmom=26.8721905 free_energy=-158.926518 stress="-0.075221585295523 0.01819358316778155 0.00044739382081488934 0.01819358316778155 -0.05956443065705731 -0.01672412380266834 0.00044739382081488934 -0.01672412380266834 -0.047389118062457256" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.41390000       0.11167000       7.57679000      -0.53398468      -0.47447572      -0.78142513
Cr       7.26451000       0.07990000       1.28920000      -0.55051052      -0.45046401       0.82400052
Cr       3.40389000       1.71749000       7.31954000       0.03548470      -0.69123329       1.28615664
Cr       2.32111000       1.48251000       1.37528000      -2.06475638      -0.53302275      -3.16584566
Cr       4.89086000       1.40837000       0.03454000       1.52062715       0.47596169       1.03385871
Cr       9.79795000       0.15105000       0.06628000       0.36015078      -0.11652302      -1.20202275
Cr      -1.86533000       1.32604000       4.55093000      -1.00303318       2.65192441      -0.99350798
Cr       2.96613000       2.83667000       4.18371000      -0.56511721      -0.46317621       0.99248347
O       -2.64908000       1.51217000       8.24367000      -0.13234478       0.38028395       0.69276390
O        8.35378000       1.66699000       0.44185000       0.16815903      -0.54210329       0.40482736
O        2.28557000       0.10434000       8.17658000      -0.64568904       0.86916160       0.90824618
O        3.48258000       2.82055000       0.50665000      -0.05919448       1.21644059       1.15297056
O       -0.11745000       1.67857000       7.26250000      -0.14319515      -1.44043534      -2.38576428
O        6.01109000       1.39854000       1.84963000      -0.30293629       1.28520069      -0.73974123
O        4.70997000       0.31209000       7.21734000       0.76748562      -1.22795018      -1.71656934
O        0.99480000       2.93529000       1.69181000       0.65955508       0.14339426       0.97732697
O       -2.17074000       2.88709000       5.75880000      -0.84739275      -0.78325916       1.38328517
O        8.18073000       0.07463000       3.11593000      -2.18757016      -1.47444263      -1.36958305
O        2.57772000       1.36498000       5.56827000       0.36439804       0.37968018      -0.30508372
O        3.27643000       1.29855000       2.86456000       1.42849274       0.56186867       2.83231212
Zn       5.55745000       2.67600000       5.53614000       0.74340387       0.80571202       0.39481630
Zn       0.09867000       0.12418000       3.43499000       2.44203407      -0.50883424       0.00687032
Zn       0.61178000       1.51193000       5.32907000       0.51123987       0.20158198       0.82386827
Zn       5.26511000       1.35368000       3.65225000       0.03469368      -0.26529017      -1.05424335
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.09664401 magmom=26.9168694 free_energy=-159.10923399 stress="-0.0589687884116203 -0.0088402687232621 0.025230599070791285 -0.0088402687232621 -0.0698066024482087 -0.011524937107608055 0.025230599070791285 -0.011524937107608055 -0.058527753196884004" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.50803000       0.06405000       7.48303000       1.35043949      -1.72192000       1.43687676
Cr       7.22505000       0.07629000       1.30482000       0.27715228       1.07902662      -0.32858867
Cr       3.42225000       1.80835000       7.36756000      -0.67422028      -2.21507098       0.58957244
Cr       2.40442000       1.41903000       1.33499000      -0.62704351       0.67575311       0.92351986
Cr       0.79766000       1.35517000       8.84320000       1.54095743       2.28464635      -0.26402391
Cr       5.81035000       0.16369000       8.81801000      -0.25577079      -0.93216038       1.77739521
Cr      -1.98491000       1.38778000       4.53902000      -0.13148810       0.08077383      -2.08313210
Cr       2.99116000       2.84364000       4.27783000      -0.85785863       2.30065850       1.39961807
O       -2.63076000       1.49332000       8.33282000       0.50459213       0.20199711      -0.08204323
O        8.39792000       1.59240000       0.54595000       0.07878398       0.70129184      -0.72668179
O        2.10826000       0.08015000       8.31643000       1.08570270      -0.70547036      -0.59971782
O        3.60379000       2.91035000       0.47627000      -1.37977415      -0.39573327       0.56465438
O       -0.18430000       1.37472000       7.08216000      -0.15698590       1.04050291       0.58772881
O        6.01440000       1.65535000       1.64161000      -1.70179540      -1.78207782       1.45788780
O        4.84251000       0.16098000       7.14581000      -1.08361652       1.44831908       0.58254724
O        1.12145000       2.94525000       1.80895000       0.53875768      -0.18945441      -1.37409973
O       -2.21763000       2.85069000       5.80533000      -1.29003975       0.36059120      -0.68312508
O        7.98694000       2.93454000       3.07348000       0.78487164      -0.11704921       1.17895220
O        2.52919000       1.48664000       5.56487000       0.54807164      -0.64085668       1.37794779
O        3.35874000       1.45067000       3.10565000       0.11733606      -1.36098524      -2.32800764
Zn       5.56555000       2.70547000       5.56059000       1.21969545       0.32828086      -1.56640681
Zn       0.19140000       0.05038000       3.44141000      -0.83564876      -0.18040553       0.21456888
Zn       0.55269000       1.50689000       5.34227000       0.79276298      -0.00159382      -0.35672740
Zn       5.29881000       1.41905000       3.66908000       0.15511834      -0.25906374      -1.69871526
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.93398815 magmom=26.826293 free_energy=-158.94571441 stress="-0.059759528997615996 -0.00559144364840803 0.010507829649638587 -0.00559144364840803 -0.07781786075354521 0.005634496704547095 0.010507829649638587 0.005634496704547095 -0.055645940155763386" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.52923000       2.87009000       7.45339000       0.38438011      -0.46714575       0.95147847
Cr       7.18142000       0.11358000       1.33698000       0.06728108      -0.49647509      -0.13752446
Cr       3.41735000       1.77426000       7.44284000       1.38497627      -1.85062040       1.48960529
Cr       2.44946000       1.40283000       1.33457000       0.36315700       1.37237409       0.85983193
Cr       0.83737000       1.42495000       8.78883000      -0.56123034       0.34404693      -0.10171830
Cr      -3.99182000       0.12673000       8.81481000      -0.77262353      -0.63707740       1.68138065
Cr       7.74747000       1.45191000       4.41276000       0.45842949      -1.83657865       1.08706633
Cr       2.97122000       2.94311000       4.43670000       0.20354473       0.36260637      -0.60604290
O       -2.64716000       1.52276000       8.42482000       0.33905088      -0.59342921      -1.45974461
O        8.53158000       1.58950000       0.49977000      -1.05928669       0.54436666       0.77766596
O        2.15134000       2.92558000       8.35905000       0.38884097       1.20301272      -0.66652491
O        3.54026000       0.00797000       0.51292000       0.56960551      -0.97627423      -0.91692090
O       -0.27709000       1.26519000       7.05508000       0.98327652       1.43788397      -0.05284992
O        5.81640000       1.62909000       1.62837000       1.12201025      -0.45479776       1.21027183
O        4.74288000       0.22603000       7.26295000      -0.03668870       0.20603116      -2.11277172
O        1.27214000       2.92345000       1.61431000      -2.29772053      -0.25220341       2.18924928
O       -2.40288000       2.88938000       5.74577000       1.22919929       0.41564175       0.62591961
O        7.85276000       2.84435000       3.18705000       1.21862637       1.76662570      -2.01064101
O        2.66816000       1.53081000       5.75217000      -1.23302740      -0.51948778      -0.55916567
O        3.36836000       1.43604000       3.11932000      -0.61406848       0.15281346      -0.22984658
Zn       5.61521000       2.75860000       5.50237000      -1.49102125       0.76153179       0.40348659
Zn       0.26323000       2.92946000       3.46580000      -0.22570814       0.08610982      -1.12040999
Zn       0.52679000       1.50241000       5.32979000       0.90002782      -0.22895531       0.14580018
Zn       5.33939000       1.46442000       3.60955000      -1.32103124      -0.33999941      -1.44759516
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.02382995 magmom=26.8557597 free_energy=-159.03695583 stress="-0.057337057717226185 0.019713121630890795 0.010753775817423289 0.019713121630890795 -0.07005470613717746 -0.004138825079527712 0.010753775817423289 -0.004138825079527712 -0.06445370055920367" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.51448000       2.68658000       7.47304000       0.23012656       3.76254245      -0.66783271
Cr       7.13937000       0.13071000       1.36718000       0.98178969      -1.39784319      -1.14277040
Cr       3.48389000       1.63856000       7.58736000      -0.05224784       0.52226026      -0.09506373
Cr       2.49459000       1.44932000       1.38901000      -1.93041069      -0.49916646      -0.78786861
Cr       0.86672000       1.53860000       8.73529000       0.03682594      -1.18158563       0.54837256
Cr       0.07629000       0.05031000       0.04985000      -1.49639501       0.34466946      -0.59515271
Cr       7.63570000       1.44748000       4.30270000       1.53307985       1.41866631       1.70780421
Cr       2.95605000       0.11332000       4.58797000       0.14530603      -1.88094372      -1.43208500
O       -2.66763000       1.45390000       8.30690000       0.05283173      -1.17007213       0.47239173
O        8.52123000       1.67377000       0.55460000      -1.19820995      -0.50239804       0.53510817
O        2.24525000       0.01490000       8.32356000       0.09699795       1.50151579       0.17908577
O        3.56087000       2.88075000       0.39002000      -0.37405589       0.36262700       1.04834166
O       -0.22646000       1.40344000       7.12021000       0.76502859      -1.48831963      -1.44039135
O        5.80139000       1.44155000       1.70513000       0.51332352       1.36567484      -1.03215072
O        4.65682000       0.27590000       7.16303000       1.99562324      -2.11402856      -0.30747388
O        1.08664000       2.88670000       1.70531000       1.09598351       0.24181145       0.46925497
O       -2.33621000       0.02891000       5.72382000       0.05959068      -0.83848578       0.02155204
O        7.93251000       0.04910000       3.07384000       1.07271094      -1.01310242      -0.32702635
O        2.67855000       1.51795000       5.84449000      -1.04631174       1.08489535       0.17391890
O        3.20632000       1.42517000       3.12338000       0.76029598       1.00072934       1.14305724
Zn       5.59167000       2.85850000       5.43490000      -0.53096171       0.49861822       0.41176450
Zn       0.32810000       2.84651000       3.44947000      -0.83613384       0.42582808      -0.30290933
Zn       0.54368000       1.48506000       5.30631000       0.49453829      -0.34086677       0.79443215
Zn       5.32133000       1.49317000       3.48798000      -2.36932581      -0.10302623       0.62564090
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.11700623 magmom=27.0968101 free_energy=-159.13273931 stress="-0.05207891999967948 0.0073459909458192 0.005925956056741882 0.0073459909458192 -0.0597557743366617 0.003644495515784273 0.005925956056741882 0.003644495515784273 -0.06294817513292728" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.47951000       2.68519000       7.45342000      -0.02700208       1.71942207       0.05596661
Cr       7.14713000       0.06637000       1.35577000       0.76326460       0.42653943      -0.51625588
Cr       3.57621000       1.51453000       7.70518000      -0.06555022       1.27535731      -3.13955441
Cr       2.44236000       1.47405000       1.43081000      -1.05339445      -0.67122468      -0.59656308
Cr       0.89134000       1.59020000       8.71185000      -0.00570982      -0.77283056      -0.17290371
Cr       0.00922000       2.93814000       0.12395000      -0.22778852      -0.09664016      -1.06029729
Cr       7.62513000       1.49260000       4.28140000       1.76571200       0.69864339       0.37893196
Cr       2.94214000       0.15990000       4.66662000      -0.28032435      -0.49750551      -0.84069737
O       -2.70212000       1.24196000       8.26845000       1.67162006       0.51595779       0.04481316
O        8.37058000       1.67284000       0.66926000       0.39786683      -0.98622146      -0.25250854
O        2.30610000       0.25331000       8.33469000       0.17442401      -2.10049573      -0.13511473
O        3.56615000       2.84668000       0.40432000      -0.87422369       0.66519578       1.17004901
O       -0.08046000       1.35820000       7.05571000      -1.45112096      -0.73181746      -0.04060943
O        5.90176000       1.51397000       1.55301000      -0.74326144       0.96586290       2.19743723
O        4.83216000       0.00404000       7.13981000      -0.58547156       0.46254128       1.01215001
O        1.06525000       2.90899000       1.73919000       1.58771303      -0.03542260       0.12425019
O       -2.16877000       2.95619000       5.66311000      -1.19005560      -0.24679325      -0.42928982
O        8.15158000       0.13228000       2.94780000      -0.19550712      -0.94100879       1.36409301
O        2.58134000       1.64803000       5.87933000       0.45144418      -0.41561254       1.42878742
O        3.11291000       1.58352000       3.31530000       0.79447165       0.37206867      -1.30548107
Zn       5.52474000       0.02796000       5.36561000       0.90709442       0.01704948       0.12904242
Zn       0.35023000       2.78289000       3.44202000      -1.20865964       0.52532677       0.22274915
Zn       0.58586000       1.44695000       5.30439000       0.43450112      -0.24173920       0.33226350
Zn       5.19456000       1.51370000       3.39425000      -1.04004247       0.09334706       0.02874169
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.35728068 magmom=26.8631539 free_energy=-158.36975801 stress="-0.07291090223977384 -0.012957400932260565 0.001088775517850822 -0.012957400932260565 -0.08334446001547846 0.004923384305820973 0.001088775517850822 0.004923384305820973 -0.050180602654066646" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.44365000       2.79601000       7.42020000      -0.81143853      -1.29967253       0.76229819
Cr       7.20828000       0.02717000       1.33656000       0.26295400       1.61827829       0.91000923
Cr       3.64509000       1.45232000       7.63862000      -0.90089571      -0.47806307       0.02664356
Cr       2.34755000       1.46208000       1.44181000       2.39183499      -0.33782695      -1.61344866
Cr       0.91320000       1.58437000       8.69551000      -0.91528795      -0.35435643       1.02428749
Cr      -0.04325000       2.86644000       0.14099000       2.73752847       0.18876653       1.38133340
Cr       7.73951000       1.56549000       4.28673000       0.64884259      -2.33305686      -0.55384001
Cr       2.90481000       0.17853000       4.69433000      -0.15213423       1.03981327      -0.00736257
O       -2.56641000       1.12883000       8.30639000      -0.29502820       1.59889880      -0.06647183
O        8.37201000       1.50668000       0.69210000       0.51564158       0.27956196      -0.09660081
O        2.32634000       0.16015000       8.35403000       0.29843148      -0.77535118      -0.23691162
O        3.49117000       2.90598000       0.57589000       0.78474648      -0.37959798      -0.67602613
O       -0.17184000       1.19966000       7.07913000       0.49174068       1.30897169      -0.87732950
O        5.85064000       1.73891000       1.62304000      -0.12712934      -1.78962320       0.76693305
O        4.94205000       2.78489000       7.37163000      -1.03016749       1.72777792      -3.79324222
O        1.23868000       2.92975000       1.66106000      -2.91712944      -0.28549331       2.59106711
O       -2.20432000       2.90886000       5.53175000      -0.98063025       1.84832893       2.59759165
O        8.22450000       0.03636000       3.07253000      -0.59640824       0.29857989      -1.38341379
O        2.64099000       1.71254000       6.04976000      -0.24606978      -0.78849430      -1.42372329
O        3.11863000       1.76305000       3.33158000      -0.58357889      -1.34433019      -0.99291170
Zn       5.49204000       0.15487000       5.29245000       1.01221678      -0.42552173       0.95217299
Zn       0.31511000       2.75086000       3.46689000      -0.10482158       0.64378679      -0.79683799
Zn       0.64775000       1.39305000       5.30765000       0.05984422      -0.17308485       1.02540713
Zn       5.02727000       1.53826000       3.33220000       0.45693837       0.21170850       0.48037633
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-159.25239779 magmom=27.0381175 free_energy=-159.26571737 stress="-0.05320064047460604 0.0007928483373860002 0.003678816894143011 0.0007928483373860002 -0.0515738557767376 0.008656629219239698 0.003678816894143011 0.008656629219239698 -0.05627331456439637" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.45447000       2.85388000       7.41686000      -0.48157504      -0.37507662       0.98187280
Cr       7.27043000       0.07154000       1.37943000      -2.07128516      -0.59988667      -1.32760567
Cr       3.67602000       1.38063000       7.52828000      -0.79322055       0.73455776       1.94845375
Cr       2.35348000       1.43315000       1.38328000      -0.24299045      -0.16022939       0.27332095
Cr       0.89691000       1.54286000       8.75126000      -0.32780047      -1.18441933       1.03542003
Cr       0.03828000       2.80570000       0.17215000       0.74780373       0.48922991      -1.07367351
Cr      -1.95457000       1.54133000       4.30306000      -1.04633780      -0.58247435       1.76547119
Cr       2.86248000       0.23797000       4.70287000       0.64509373      -1.76543014      -2.97302021
O       -2.52529000       1.29085000       8.38533000      -0.72419439       0.40217240      -0.04475794
O        8.57184000       1.36745000       0.63745000      -0.75978024       0.77303922      -0.31621810
O        2.30115000       2.86739000       8.37044000       1.38684632       1.21804777      -0.87488586
O        3.56481000       2.89891000       0.59822000      -0.38044393       0.24216994      -0.53695249
O       -0.20588000       1.31458000       7.07631000       0.67307468       0.70905828      -0.50252071
O        5.82324000       1.66626000       1.69723000       1.30631142      -0.71564241      -0.32137249
O        4.91685000       2.90459000       7.21433000       0.07965762      -0.48792797      -0.63413557
O        1.01349000       2.89466000       1.88200000       1.59945185       0.20288018      -2.65832278
O       -2.38783000       0.12865000       5.71370000       0.28353254      -0.59331173      -0.68449102
O        8.08349000       2.95284000       3.02888000       1.08616957       0.83008075       0.96407395
O        2.72660000       1.62638000       5.92870000      -0.83106703       0.99378103       0.44455423
O        2.96152000       1.70765000       3.21689000       0.13110221      -0.38442051       0.77124462
Zn       5.49876000       0.26409000       5.24640000       0.81099891      -0.54600955       0.67627757
Zn       0.26478000       2.75229000       3.48147000      -0.84767387       0.22812225       1.80561841
Zn       0.71408000       1.32623000       5.34279000      -0.78668186       0.33837850       0.65873877
Zn       4.88286000       1.57478000       3.31788000       0.54300821       0.23331070       0.62291007
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.07680422 magmom=26.858533 free_energy=-158.09144313 stress="-0.06170818249153671 0.021394964983875518 -0.0010547737297253665 0.021394964983875518 -0.07522711568454814 -0.003810223342887017 -0.0010547737297253665 -0.003810223342887017 -0.0678925971755136" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.49595000       2.88774000       7.45215000       0.84779672       1.55519136       0.29041887
Cr       7.23538000       0.08693000       1.37520000       1.24268067      -1.98091187      -1.02239337
Cr       3.66820000       1.35533000       7.49473000      -0.79573094       1.40376826       0.55310736
Cr       2.36705000       1.39994000       1.34059000      -0.61019976       0.11707248       0.71856627
Cr       4.92975000       1.44801000       0.01138000       1.17498703      -0.09708535      -1.78372124
Cr       0.15154000       2.78584000       0.14227000      -3.71390780       2.10913186      -2.99596105
Cr      -1.84791000       1.48406000       4.40900000      -1.69781398       1.80983014       1.47597213
Cr       2.85489000       0.21095000       4.56181000       0.30102073      -2.09219361      -0.41303268
O       -2.65295000       1.53366000       8.47147000       1.51463159      -2.50220959      -1.66251542
O        8.70572000       1.32526000       0.49587000      -1.22549919       0.09264078       0.41957963
O        2.41842000       2.80488000       8.29921000       0.34112246       0.74207631       0.27888797
O        3.62511000       2.90461000       0.48496000      -1.28827202       0.42328053       0.88448453
O       -0.11524000       1.60806000       7.08610000      -0.38212796      -1.22000306       0.17783044
O        6.01970000       1.44792000       1.62955000      -1.36357013       1.34991612       1.62802549
O        4.86590000       2.94225000       7.00422000       0.53546516      -1.26163788       0.84167390
O        0.98645000       2.87429000       1.72172000       1.55736552       0.29704584       2.77096306
O       -2.42908000       0.22275000       5.80571000       0.50323615      -1.09797007      -0.76527008
O        8.02369000       0.08468000       3.13630000       0.62568653      -1.12584261      -0.80770629
O        2.73576000       1.65961000       5.80870000      -0.53174183      -0.29203538       0.91828225
O        2.76578000       1.54961000       3.22353000       1.11456984       1.19945434      -0.89399296
Zn       5.53712000       0.34600000       5.21260000       0.36811160      -0.63489563      -0.00522755
Zn       0.18528000       2.77025000       3.56694000       0.57587132       0.39833266      -0.99644890
Zn       0.74317000       1.26899000       5.39847000      -0.35395877       0.59852939       0.57890103
Zn       4.77576000       1.62485000       3.34871000       1.26027706       0.20851497      -0.19042337
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.82109635 magmom=26.8538705 free_energy=-158.83467238 stress="-0.06355158197799612 0.001807950510820486 0.0017745922722179818 0.001807950510820486 -0.08068226487754776 0.0029585842524859295 0.0017745922722179818 0.0029585842524859295 -0.04855356888877654" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.48418000       0.04123000       7.50071000       2.04930482       0.06191604       0.46410619
Cr       7.24817000       0.00188000       1.31642000       1.18507874      -0.63485882       1.26408370
Cr       3.62901000       1.40988000       7.48024000       0.00244425      -0.60615299       0.12858439
Cr       2.34594000       1.38129000       1.33833000      -0.21357928       1.11411356      -1.34965584
Cr       4.95800000       1.35758000       0.04809000       0.67421582       1.00771417      -0.87050582
Cr      -3.96558000       2.86343000       8.82833000      -0.02109549      -0.29722785      -0.07463876
Cr      -1.86524000       1.51159000       4.57067000      -0.92699679       0.65950491      -1.24055275
Cr       2.86038000       0.06893000       4.37979000      -0.71108935       0.69146282       2.46318560
O       -2.55868000       1.44702000       8.29900000      -0.93468077       0.64936773       0.30469298
O        8.63458000       1.31085000       0.41081000      -0.79608614       0.58326567       1.28771323
O        2.53078000       2.89975000       8.31322000      -1.01875880      -0.41887174      -0.01175596
O        3.53001000       0.01203000       0.48355000      -0.52428274      -0.57320899       1.16983013
O       -0.12955000       1.64217000       7.22314000      -0.01525095      -1.42114126      -1.41410718
O        5.99431000       1.43910000       1.74456000      -0.41653956       0.28364606       0.44334992
O        4.87653000       2.78055000       7.03422000       0.84070155       1.37243810      -0.38999369
O        1.19998000       2.88964000       1.75950000      -2.40575296      -0.16059181      -0.07267770
O       -2.24364000       0.08975000       5.76234000      -0.99640702      -0.75063498       0.67499140
O        8.05202000       0.02588000       3.23539000       0.20966766      -0.03342005      -1.36216472
O        2.70625000       1.64041000       5.81361000      -0.50148632      -1.04840182      -1.06882366
O        2.75597000       1.55031000       3.15051000       1.54923515      -0.34024487      -0.12895289
Zn       5.59038000       0.39220000       5.17323000       0.14390486      -0.97555157       0.88569435
Zn       0.13121000       2.80674000       3.63306000       0.82337147       0.23197895      -1.33540864
Zn       0.74573000       1.24051000       5.46940000      -0.03282057       0.70924873       0.83334058
Zn       4.73953000       1.68619000       3.37885000       2.03690240      -0.10435001      -0.60033487
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.56303555 magmom=26.860385 free_energy=-158.57729442 stress="-0.07299938628588931 -0.0022403054091550507 -0.005983734118659785 -0.0022403054091550507 -0.06958367515332553 -0.017846041465592707 -0.005983734118659785 -0.017846041465592707 -0.057752973398025015" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.35817000       0.13528000       7.55061000      -0.62274916      -3.68426608       1.28492106
Cr       7.33588000       2.82220000       1.33791000      -1.28333013       0.95901583       1.12570817
Cr       3.58818000       1.45063000       7.44998000      -0.37093025      -0.55804900      -0.03921220
Cr       2.28331000       1.42504000       1.30033000      -1.41143787       0.56889924      -0.30822553
Cr       5.01608000       1.32328000       0.04265000      -0.29807110       1.06577355       0.97385906
Cr       5.80498000       2.94970000       8.65612000       1.98669461      -0.35415514       3.70610016
Cr      -1.95456000       1.54590000       4.65309000       0.18713704      -2.64170399      -3.30590248
Cr       2.82099000       2.91397000       4.32127000      -0.79508383       0.70308149       1.23560320
O       -2.62921000       1.41803000       8.19203000      -0.12758366       0.93019584       0.82678982
O        8.47507000       1.40428000       0.49286000       0.30907320       0.12657381      -0.25800070
O        2.39502000       2.94908000       8.36927000       0.22589726      -0.78835021      -0.94888974
O        3.46651000       0.00843000       0.62896000       0.47961139      -0.44358122      -0.60374361
O       -0.10792000       1.42173000       7.25871000       1.12349958       1.95506740      -0.80257646
O        5.85840000       1.54080000       1.81182000       1.46858866      -0.61280291      -0.61746906
O        4.95507000       2.82311000       7.06344000      -1.75531884       0.74767753      -2.84940189
O        1.05766000       2.90127000       1.74843000      -0.95963604       0.17838428      -0.34701953
O       -2.10372000       2.89431000       5.85698000      -1.32064819       2.51778495       0.34026910
O        8.07263000       2.88936000       3.14061000       0.21234872       0.52733873       1.00591940
O        2.67700000       1.40691000       5.66414000       0.54563549       0.34972855       0.96427748
O        2.95099000       1.48396000       3.05839000       0.23667296      -0.77901446      -0.11957477
Zn       5.65156000       0.39178000       5.15930000      -0.29672184      -1.00883547       1.02790971
Zn       0.12227000       2.85662000       3.64521000       0.55778553       0.01505999      -1.23459295
Zn       0.73652000       1.24470000       5.56108000      -0.19525490       0.36943426      -0.82926724
Zn       4.80869000       1.74955000       3.39505000       2.10382136      -0.14325697      -0.22748099
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.71233789 magmom=26.8589791 free_energy=-158.72299643 stress="-0.047174171529391476 -0.0035081819239088977 -0.004001607142912068 -0.0035081819239088977 -0.05698664480849227 -0.0014217710085312463 -0.004001607142912068 -0.0014217710085312463 -0.05785959214890574" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.24528000       0.03721000       7.63291000      -1.41233634      -0.56432801      -0.43910054
Cr       7.35894000       2.74657000       1.43909000      -0.91739953       2.74272735      -0.93697319
Cr       3.52908000       1.45728000       7.40277000      -0.45134164       0.35326116       0.32632298
Cr       2.14071000       1.50106000       1.27071000       0.12544650      -0.57818985       0.94880007
Cr       5.06250000       1.35292000       0.08312000      -1.07747596       0.60408349       0.05530425
Cr       5.78994000       0.05017000       8.64575000      -1.16001540       0.02959680       0.38379643
Cr      -2.03680000       1.46813000       4.57536000       0.65418109       0.99468893      -0.34849219
Cr       2.74257000       2.83256000       4.33354000       0.58531161      -1.41929148      -0.53364489
O       -2.79489000       1.55665000       8.29487000       1.90063952      -0.40204676      -0.50905009
O        8.42223000       1.49555000       0.48308000       0.84644054      -0.91510857      -0.93777936
O        2.21240000       2.87125000       8.30853000       1.54360785      -0.03322330      -0.15427356
O        3.53549000       2.90038000       0.64906000      -0.37298267       0.11472710      -0.21309769
O        0.05352000       1.45672000       7.29685000      -1.12856976       0.21386702      -0.39132324
O        5.97507000       1.51143000       1.70020000       0.57956228      -1.38151125       2.22677910
O        4.79164000       0.08283000       6.86647000       0.10396592      -0.64349536       1.33449967
O        0.76439000       2.94617000       1.58361000       1.34284923       0.25575538       1.24105682
O       -2.13626000       0.12172000       5.92911000      -0.57873261      -1.22859903      -0.66911256
O        8.07055000       2.87410000       3.20550000       0.19662919       0.46376069       0.19774628
O        2.77275000       1.25829000       5.65038000      -1.00256566       1.38162547       0.33700316
O        3.08388000       1.28093000       2.98424000      -0.43272857       1.03375385       0.15353981
Zn       5.70001000       0.34317000       5.18054000      -0.47131223      -0.65843570       0.67317675
Zn       0.15079000       2.90526000       3.60904000       0.28694253      -0.11921461      -0.66682020
Zn       0.71976000       1.26961000       5.58851000       0.40681286       0.21257033      -1.55570033
Zn       4.98105000       1.80853000       3.40754000       0.43307127      -0.45697366      -0.52265748
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.34909876 magmom=26.843467 free_energy=-158.36361645 stress="-0.0551779508091047 0.017153210166228387 0.0018550825429695349 0.017153210166228387 -0.08732241205725626 -0.0027962653254564335 0.0018550825429695349 -0.0027962653254564335 -0.061909890964750254" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.23195000       2.86611000       7.67428000      -2.29163816       2.26640980      -1.70161035
Cr       7.33270000       2.81113000       1.49405000       1.57963097      -0.62260478      -1.93250481
Cr       3.45523000       1.48615000       7.37405000      -0.48315115       0.80794442       0.94744324
Cr       2.01164000       1.54008000       1.31822000       2.38308053      -0.32357863       0.86176125
Cr       5.06355000       1.41543000       0.13751000      -0.38915321      -0.56771811       0.64001678
Cr       5.73826000       0.09997000       8.67839000      -0.14967129      -0.62216929      -1.16915755
Cr       7.79614000       1.43999000       4.48881000       0.64368280       1.57803697       1.58206582
Cr       2.71581000       2.70499000       4.31468000       1.17330340       1.67638535      -0.77479844
O       -2.69131000       1.61568000       8.32665000       0.15885938      -0.57475492      -0.82970165
O        8.52482000       1.47880000       0.29405000      -0.60835992       0.68545444       1.09362462
O        2.25638000       2.81721000       8.26413000       0.69377892       1.04481093       0.50596776
O        3.55849000       2.86109000       0.59276000      -0.47259355       0.41007075       1.03833761
O        0.01610000       1.54482000       7.34699000       0.01528792      -1.89497869      -1.67364029
O        6.18426000       1.25283000       1.82099000      -2.04707080       1.33358445       0.31551856
O        4.64435000       0.13328000       6.94334000       1.82143267      -1.70935574      -0.50707886
O        0.73824000       0.07613000       1.57596000       0.22719301      -0.12197398       1.60433037
O       -2.21562000       0.08867000       5.84800000       0.16959266      -1.27940081       0.90843469
O        8.04912000       2.93231000       3.29867000       0.83884406      -0.32334739      -1.92597854
O        2.71222000       1.34414000       5.63076000      -0.89644075      -1.07004096       0.39115582
O        3.00617000       1.25636000       2.99393000       0.15046582       0.33775951       0.07045105
Zn       5.71956000       0.26568000       5.22889000      -0.94508587      -0.36824951       1.18594272
Zn       0.20388000       2.94245000       3.55295000      -0.32369869      -0.11741099      -0.21373358
Zn       0.71473000       1.30712000       5.52179000      -0.36875089       0.29009080      -0.23538142
Zn       5.16401000       1.84379000       3.40889000      -0.87953787      -0.83496363      -0.18146480
24
Lattice="9.864800453 0.0 0.0 0.0 2.960599899 0.0 -4.056946908 0.0 8.855423807" Properties=species:S:1:pos:R:3:force:R:3 energy=-158.37775762 magmom=26.8569466 free_energy=-158.39046935 stress="-0.05819399160464894 -0.01059186598386794 0.00546331614527576 -0.01059186598386794 -0.07145291567345283 -0.01374697730204203 0.00546331614527576 -0.01374697730204203 -0.07516890486759499" dipole="_JSON [[0.0, 0.0, 0.0]]" pbc="T T T"
Cr      -1.33326000       2.84551000       7.60284000       0.47651997       0.60503632       0.02999955
Cr       7.38517000       2.85883000       1.43988000      -0.39796295      -0.30548534      -1.98045020
Cr       3.37866000       1.55057000       7.37849000       0.59110383      -1.44688247       0.56470157
Cr       2.00468000       1.56462000       1.43264000       2.47791619       0.40370372      -2.28861161
Cr       5.01908000       1.45549000       0.20182000      -0.89807596      -0.77971657      -0.60897004
Cr       5.68141000       0.11373000       8.66903000       2.21919092      -0.33986038       0.64008593
Cr      -2.04846000       1.48215000       4.48604000       0.95979139      -1.51227097      -0.38008975
Cr       2.77207000       2.66269000       4.25073000       0.53424916       2.97523698       2.14470757
O       -2.57846000       1.54141000       8.26692000      -1.42214505      -0.92932976       0.87708467
O        8.53578000       1.58277000       0.27688000      -0.57012230      -0.42566261       1.15597741
O        2.35181000       2.93484000       8.39693000      -0.49965708       0.30026986      -0.15535578
O        3.57458000       2.87280000       0.64508000      -0.82362036       0.27436388       0.02498602
O       -0.07495000       1.32809000       7.23614000       0.37319034       0.81987519       0.04816054
O        6.07334000       1.21799000       1.91243000      -0.39709588       0.70134609      -1.56386871
O        4.75288000       2.87804000       7.02929000      -0.49257309       1.28620208      -1.61403403
O        0.81607000       0.13976000       1.72486000      -0.80371063      -0.81433410      -1.40302671
O       -2.20248000       2.78689000       5.84688000      -0.42231546       1.81874405       0.11970632
O        8.11830000       2.95094000       3.14163000       0.81378693      -0.08981558       1.51172493
O        2.54709000       1.30062000       5.63229000       1.13916618      -0.51453142       0.66392821
O        2.86660000       1.30942000       3.05221000       1.29096224      -1.67154032      -0.73073381
Zn       5.69280000       0.16538000       5.33069000      -0.44330368      -0.05478737       0.57788982
Zn       0.25645000       0.00997000       3.50341000      -1.17808710      -0.25294812       0.91007630
Zn       0.67322000       1.36434000       5.41440000      -1.21140125       0.17175758       0.26696710
Zn       5.30538000       1.84098000       3.42364000      -1.31580640      -0.21937075       1.18914470
